4-(aminomethyl)-N-methyl-N-(propan-2-yl)benzamide

• ChemBase ID: 256066
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(N(C(C)C)C)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C12H18N2O/c1-9(2)14(3)12(15)11-6-4-10(8-13)5-7-11/h4-7,9H,8,13H2,1-3H3
• InChIKey: CINROHPPTHQGJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-methyl-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 4-(aminomethyl)-N-isopropyl-N-methylbenzamide
• Synonyms: 4-(aminomethyl)-N-isopropyl-N-methylbenzamide

Database IDs

• MDL Number: MFCD08444574
• PubChem SID: 164311976
• PubChem CID: 16228056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8044446
• LogD (pH = 7.4): -0.7731571
• Log P: 1.1703897
• Molar Refractivity: 62.5706 cm^3
• Polarizability: 23.892628 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.397

Product Information

• Purity: 95%