N-(3-aminopropyl)adamantane-1-carboxamide

• ChemBase ID: 15138
• Molecular Formular: C14H24N2O
• Molecular Mass: 236.35316
• Monoisotopic Mass: 236.1888634
• SMILES: C12(CC3CC(C1)CC(C2)C3)C(=O)NCCCN
• Canonical SMILES: NCCCNC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H24N2O/c15-2-1-3-16-13(17)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,1-9,15H2,(H,16,17)
• InChIKey: WOPJTLDQPWBBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)adamantane-1-carboxamide
• IUPAC Traditional name: N-(3-aminopropyl)adamantane-1-carboxamide
• Synonyms: Adamantane-1-carboxylic acid (3-amino-propyl)-amide

Database IDs

• MDL Number: MFCD02266677
• PubChem SID: 160978445
• PubChem CID: 3117359

CALCULATED PROPERTIES

• Acid pKa: 16.086395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9490852
• LogD (pH = 7.4): -1.2249626
• Log P: 1.0594857
• Molar Refractivity: 67.9224 cm^3
• Polarizability: 27.062696 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false