1-N-(adamantan-1-yl)benzene-1,2-diamine

• ChemBase ID: 264250
• Molecular Formular: C16H22N2
• Molecular Mass: 242.35928
• Monoisotopic Mass: 242.17829871
• SMILES: C12(Nc3c(N)cccc3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: Nc1ccccc1NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H22N2/c17-14-3-1-2-4-15(14)18-16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13,18H,5-10,17H2
• InChIKey: KGZBTHSWXHSDKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(adamantan-1-yl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(adamantan-1-yl)benzene-1,2-diamine
• Synonyms: 1-N-(adamantan-1-yl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD10693397
• PubChem SID: 164320160
• PubChem CID: 21476249

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5139487
• LogD (pH = 7.4): 2.7054217
• Log P: 2.7085044
• Molar Refractivity: 76.569 cm^3
• Polarizability: 28.859392 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 3.073

Product Information

• Purity: 95%