N-(adamantan-1-yl)-3-aminobenzamide

• ChemBase ID: 17728
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: C12(NC(=O)c3cc(ccc3)N)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Nc1cccc(c1)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H22N2O/c18-15-3-1-2-14(7-15)16(20)19-17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10,18H2,(H,19,20)
• InChIKey: YHCFEXGSXLTSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-3-aminobenzamide
• IUPAC Traditional name: N-(adamantan-1-yl)-3-aminobenzamide
• Synonyms: N-Adamantan-1-yl-3-amino-benzamide

Database IDs

• MDL Number: MFCD02042252
• PubChem SID: 160981035
• PubChem CID: 577867

CALCULATED PROPERTIES

• Acid pKa: 15.332089
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3073246
• LogD (pH = 7.4): 2.3100083
• Log P: 2.3100426
• Molar Refractivity: 80.3503 cm^3
• Polarizability: 30.528973 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false