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

• ChemBase ID: 238627
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: C(=O)(N(Cc1ccc(cc1)CN)C)OC(C)(C)C
• Canonical SMILES: NCc1ccc(cc1)CN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16(4)10-12-7-5-11(9-15)6-8-12/h5-8H,9-10,15H2,1-4H3
• InChIKey: FXWZLSMMROZOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[4-(aminomethyl)phenyl]methyl}-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-{[4-(aminomethyl)phenyl]methyl}-N-methylcarbamate
• Synonyms: tert-butyl N-{[4-(aminomethyl)phenyl]methyl}-N-methylcarbamate

Database IDs

• MDL Number: MFCD12877011
• PubChem SID: 164294537
• PubChem CID: 53824210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.047216
• LogD (pH = 7.4): -0.10701567
• Log P: 1.9405562
• Molar Refractivity: 72.7745 cm^3
• Polarizability: 28.479496 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.395

Product Information

• Purity: 95%