tert-butyl N-[4-(aminomethyl)-2-methylphenyl]-N-cyclopropylcarbamate

• ChemBase ID: 278163
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: C(=O)(N(c1c(cc(cc1)CN)C)C1CC1)OC(C)(C)C
• Canonical SMILES: NCc1ccc(c(c1)C)N(C(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C16H24N2O2/c1-11-9-12(10-17)5-8-14(11)18(13-6-7-13)15(19)20-16(2,3)4/h5,8-9,13H,6-7,10,17H2,1-4H3
• InChIKey: IEHKQZSPIVSKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(aminomethyl)-2-methylphenyl]-N-cyclopropylcarbamate
• IUPAC Traditional name: tert-butyl N-[4-(aminomethyl)-2-methylphenyl]-N-cyclopropylcarbamate
• Synonyms: tert-butyl N-[4-(aminomethyl)-2-methylphenyl]-N-cyclopropylcarbamate

Database IDs

• MDL Number: MFCD19982517
• PubChem SID: 164334073
• PubChem CID: 54594840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13488193
• LogD (pH = 7.4): 0.80422413
• Log P: 2.8530273
• Molar Refractivity: 80.1919 cm^3
• Polarizability: 31.34532 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.799

Product Information

• Purity: 95%