tert-butyl N-{[2-(aminomethyl)phenyl]methyl}carbamate

• ChemBase ID: 267837
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C(=O)(NCc1c(CN)cccc1)OC(C)(C)C
• Canonical SMILES: NCc1ccccc1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-11-7-5-4-6-10(11)8-14/h4-7H,8-9,14H2,1-3H3,(H,15,16)
• InChIKey: GUYQLFMVQPGMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[2-(aminomethyl)phenyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[2-(aminomethyl)phenyl]methyl}carbamate
• Synonyms: tert-butyl N-{[2-(aminomethyl)phenyl]methyl}carbamate; (2-AMINOMETHYL-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 439116-13-9
• MDL Number: MFCD06739066
• PubChem SID: 164323747
• PubChem CID: 23000607

CALCULATED PROPERTIES

• Acid pKa: 14.796571
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2179407
• LogD (pH = 7.4): 0.0020282932
• Log P: 1.7168801
• Molar Refractivity: 67.8778 cm^3
• Polarizability: 26.636948 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.749

Product Information

• Purity: 95%; 98%