1-(adamantan-1-yl)propan-1-amine hydrochloride

• ChemBase ID: 238267
• Molecular Formular: C13H24ClN
• Molecular Mass: 229.78936
• Monoisotopic Mass: 229.15972745
• SMILES: C12(CC3CC(C2)CC(C1)C3)C(N)CC.Cl
• Canonical SMILES: CCC(C12CC3CC(C2)CC(C1)C3)N.Cl
• InChI: InChI=1S/C13H23N.ClH/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13;/h9-12H,2-8,14H2,1H3;1H
• InChIKey: LBHFJMATUZCGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 1-(adamantan-1-yl)propan-1-amine hydrochloride
• Synonyms: 1-(1-adamantyl)propan-1-amine hydrochloride

Database IDs

• CAS Number: 60196-90-9
• MDL Number: MFCD02208204
• PubChem SID: 164294177
• PubChem CID: 2771130

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.28429466
• LogD (pH = 7.4): 0.14027126
• Log P: 2.7395282
• Molar Refractivity: 59.0461 cm^3
• Polarizability: 24.043682 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.452

Product Information

• Purity: 95%
• Salt Data: HCl