N-(1,1-Dimethylethyl)benzenemethanamine
Basic information
- CAS
3378-72-1- Standard SMILES
CC(C)(C)NCc1ccccc1- InChIKey
DLSOILHAKCBARI-UHFFFAOYSA-N- Molecular formula
- C11H17N
- Average molar mass
- 163.26 g/mol
- Monoisotopic mass
- 163.13609954
Overview
structure in first source
Names & identifiers
- Preferred name
- N-(1,1-Dimethylethyl)benzenemethanamine
- IUPAC
- N-benzyl-2-methylpropan-2-amine
- English name
- N-(tert-Butyl)benzylamine
- Molecular formula
- C11H17N
- Molecular weight
- 163.26
Names & synonyms
3378-72-1Benzenemethanamine, N-(1,1-dimethylethyl)-N-(1,1-dimethylethyl)benzenemethanamineN-(1,1-Dimethylethyl)benzylamineQMD9L6C8U3DTXSID2063002N-(tert-Butyl)benzenemethanamineNBTBA cpdRefChem:823305DTXCID1038747222-179-6N-benzylidene-tert-butylamine
Show more names
AI3-23247AKOS BC-1243N-BenzylisobutylamineN-BENZYL-T-BUTYLAMINEElobixibat Impurity 5TERT-BUTYL-BENZYLAMINEbenzyl-tert-butyl-amine
N-(tert-Butyl)benzylamineN-benzyl-2-methylpropan-2-amineN-Benzyl-tert-butylamineN-tert-ButylbenzylamineBenzyl(tert-butyl)aminetert-ButylbenzylamineN-t-ButylbenzylamineMFCD00008798
Database identifiers
- CAS
3378-72-1- PubChem CID
- 76908
- DTXSID
DTXSID2063002- ChEMBL
CHEMBL5430961- UNII
- QMD9L6C8U3
- EC Number
- 222-179-6
- Nikkaji
- J150.015E
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 117
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- -30 · -30--25 °C
- Boiling point
- 252 °C · 252 °C
- Density
- 0.9 · 0.90
- vapor pressure
- 12.1 Pa · 12.1Pa at 25℃
- refractive index
- 1.5 · 1.50
- Flash point
- 90 °C · 90 °C
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 2 g/l · 2g/l
- pka
- 9.77 · 9.77±0.29(Predicted)
- form
- clear liquid
- color
- Colorless to Yellow to Orange
- Water Solubility
- 2 g/L · 2 g/L (20 ºC)
- Sensitive
- Air Sensitive
- BRN
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 4% (1 of 25) of reports.
Danger
H226 (16%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P330, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 25 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 11-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22706
Benzenemethanamine, N-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (16%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2735
- hs_code
- 29214980
- risk_code
- 34-22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- C,Xi
- safety_code
- 23-24/25-36-26-45-36/37/39
- hazard_class
- 8
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenemethanamine, N-(1,1-dimethylethyl)-: ACTIVE
Applications
UsesN-Benzyl-tert-butylamine, is used as a protected amine. It aids in the oxidation to the corresponding hydroxylamine and nitrone.
Preparation methods
PreparationN-(tert-Butyl)benzylamine can be prepared by refluxing condensation of tert-butylamine and benzyl chloride in dimethylformamide.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
26 records
Compound notes
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