N-[(3-methoxyphenyl)methyl]adamantan-1-amine hydrochloride

• ChemBase ID: 235979
• Molecular Formular: C18H26ClNO
• Molecular Mass: 307.85814
• Monoisotopic Mass: 307.17029214
• SMILES: C12(NCc3cc(OC)ccc3)CC3CC(C1)CC(C2)C3.Cl
• Canonical SMILES: COc1cccc(c1)CNC12CC3CC(C2)CC(C1)C3.Cl
• InChI: InChI=1S/C18H25NO.ClH/c1-20-17-4-2-3-13(8-17)12-19-18-9-14-5-15(10-18)7-16(6-14)11-18;/h2-4,8,14-16,19H,5-7,9-12H2,1H3;1H
• InChIKey: VAWSMACBQLOKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]adamantan-1-amine hydrochloride
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]adamantan-1-amine hydrochloride
• Synonyms: N-(3-methoxybenzyl)adamantan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD07108046
• PubChem SID: 164291889
• PubChem CID: 16245476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23962891
• LogD (pH = 7.4): 0.829327
• Log P: 3.46533
• Molar Refractivity: 81.386 cm^3
• Polarizability: 32.466026 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.088

Product Information

• Purity: 95%
• Salt Data: HCl