CAS 86945-25-7 2-(1-Benzylpiperidin-4-yl)ethan-1-amine (HCID 1867002)

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Basic information

CAS: 86945-25-7
Standard SMILES: NCCC1CCN(Cc2ccccc2)CC1
InChIKey: OUYRPOHWEJUTCQ-UHFFFAOYSA-N
Molecular formula: C14H22N2
Average molar mass: 218.34 g/mol
Monoisotopic mass: 218.1782987

Names & identifiers

Preferred name: 2-(1-Benzylpiperidin-4-yl)ethan-1-amine
IUPAC: 2-(1-benzylpiperidin-4-yl)ethanamine
English name: 4-(2-Aminoethyl)-1-benzylpiperidine
Molecular formula: C14H22N2
Molecular weight: 218.34

Names & synonyms

2-(1-benzylpiperidin-4-yl)ethan-1-amineRefChem:450866677-068-986945-25-72-(1-benzylpiperidin-4-yl)ethanamine4-(2-Aminoethyl)-1-benzylpiperidine2-(1-Benzyl-4-piperidyl)ethylamine2-(1-benzyl-4-piperidyl)ethanamine4-Piperidineethanamine, 1-(phenylmethyl)-MFCD020934232-(1-benzyl-4-piperidinyl)ethanamine2-(1-benzylpiperidin-4-yl)ethylamine

Show more names

AKOS BBS-00006795RARECHEM AN KA 2335Aminoethylbenzylpiperidine2-(N-Benzyl 4-piperidyl)ethylaMine

2-(1-Benzyl-piperidin-4-yl)-ethylamine2-(1-Benzyl-4-piperidinyl)ethanamine, AldrichCPR2-[1-benzyl-4-piperidyl]ethylamine1-benzyl-4-(2-aminoethyl)piperidine2-(1-benzylCHEMBL81207SCHEMBL544141orb3175433

Database identifiers

CAS: 86945-25-7
PubChem CID: 1867002
DTXSID: DTXSID10365415
ChEMBL: CHEMBL81207

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 29.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 179

Physicochemical properties

Melting point: 175 · 175-178 °C
Boiling point: 175 · 175-184 °C(Press: 0.1 Torr)
Density: 0 · 0,99 g/cm3
refractive index: 1.532 · 1.5320-1.5350
storage temp.: 2 · 2-8°C, protect from light
pka: 10.43 · 10.43±0.10(Predicted)
form: clear liquid
color: Colorless to Light yellow
InChI: InChI=1S/C14H22N2/c15-9-6-13-7-10-16(11-8-13)12-14-4-2-1-3-5-14/h1-5,13H,6-12,15H2
InChIKey: OUYRPOHWEJUTCQ-UHFFFAOYSA-N
SMILES: N1(CC2=CC=CC=C2)CCC(CCN)CC1
CAS DataBase Reference: 86945 · 86945-25-7(CAS DataBase Reference)
UNSPSC Code: 12352116 · 12352116
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

Safety data

wgk: WGK 3
hs_code: 2933.39.9200
risk_code: 36/37/38-41-25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T,Xi
safety_code: 26-36/37/39-45-39
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H315-H319
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313