tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate

HCID 3354775

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Basic information

CAS: 108468-00-4
Standard SMILES: CC(C)(C)OC(=O)NCc1ccc(CN)cc1
InChIKey: NUANLVJLUYWSER-UHFFFAOYSA-N
Molecular formula: C13H20N2O2
Average molar mass: 236.31 g/mol
Monoisotopic mass: 236.15247788

Names & identifiers

Preferred name: tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
IUPAC: tert-butyl N-[[4-(aminomethyl)phenyl]methyl]carbamate
English name: 1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene
Molecular formula: C13H20N2O2
Molecular weight: 236.31

Names & synonyms

Tert-butyl N-[[4-(aminomethyl)phenyl]methyl]carbamatetert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamatetert-butyl N-((4-(aminomethyl)phenyl)methyl)carbamateRefChem:895049628-429-41-(N-Boc-aminomethyl)-4-(aminomethyl)benzene108468-00-4tert-butyl 4-(aminomethyl)benzylcarbamateTERT-BUTYL N-[4-(AMINOMETHYL)BENZYL]CARBAMATEMFCD02683058tert-Butyl N-[4-(aminomethyl)benzyl] carbamateN-mono(Boc)-p-xylylenediamine

Show more names

4-(Boc-aMinoMethyl)benzylaMine1-(N-BOC-AMINOMETHYL)-4-(AMINOMETHYL) BE1-(N-BOC-AMINOMETHYL)-3-(AMINOMETHYL)BENZENE4-(tert-Butoxycarbonylaminomethyl)benzylamine1-(N-Boc-aMinoMethyl)-4-(aMinoMethyl)benzene 95%

DTXSID70391730N-Boc-4-(aminomethyl)benzylamineAKOS010142082DS-10915SY0331884-(N-tert-butoxycarbonylaminomethyl)benzylamineN-{[4-(aminomethyl)phenyl]methyl}(tert-butoxy)carboxamideN-Boc-p-xylylenediamine

Database identifiers

CAS: 108468-00-4
PubChem CID: 3354775
DTXSID: DTXSID70391730
EC Number: 628-429-4
Nikkaji: J1.133.168H

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 64.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 240

Physicochemical properties

Melting point: 64 · 64-68 °C (lit.)
Boiling point: 250 °C · 250 °C(lit.)
Density: 1.06 g/mL · 1.06 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.523(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Powder
pka: 12.29 · 12.29±0.46(Predicted)
color: White to slightly yellow-pink or beige
InChI: 1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKey: NUANLVJLUYWSER-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)NCc1ccc(CN)cc1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29215990 · 29215990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29215990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene may be used for the synthesis of: oligomeric thioureas bipyrrole-based[2]catenanemodel receptors for dicarboxylates and monosaccharides

General Description1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene is a protected amine.