tert-butyl N-{[3-(aminomethyl)phenyl]methyl}-N-methylcarbamate

• ChemBase ID: 289449
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: O=C(OC(C)(C)C)N(Cc1cccc(CN)c1)C
• Canonical SMILES: NCc1cccc(c1)CN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16(4)10-12-7-5-6-11(8-12)9-15/h5-8H,9-10,15H2,1-4H3
• InChIKey: NSWMUHXPUGRFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[3-(aminomethyl)phenyl]methyl}-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-{[3-(aminomethyl)phenyl]methyl}-N-methylcarbamate
• Synonyms: tert-Butyl 3-(aminomethyl)benzyl(methyl)carbamate; (3-Aminomethyl-benzyl)-methyl-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 954238-64-3
• MDL Number: MFCD08689908
• PubChem SID: 180674980
• PubChem CID: 43248619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0454342
• LogD (pH = 7.4): -0.091290876
• Log P: 1.9405562
• Molar Refractivity: 72.7745 cm^3
• Polarizability: 28.479498 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%