1-(4-methoxyphenyl)cycloheptan-1-amine hydrochloride

• ChemBase ID: 268509
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: C1(c2ccc(cc2)OC)(N)CCCCCC1.Cl
• Canonical SMILES: COc1ccc(cc1)C1(N)CCCCCC1.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-16-13-8-6-12(7-9-13)14(15)10-4-2-3-5-11-14;/h6-9H,2-5,10-11,15H2,1H3;1H
• InChIKey: SWXURBIMVIQUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)cycloheptan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-methoxyphenyl)cycloheptan-1-amine hydrochloride
• Synonyms: 1-(4-methoxyphenyl)cycloheptan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16622135
• PubChem SID: 164324419
• PubChem CID: 47003337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08915999
• LogD (pH = 7.4): 0.61610925
• Log P: 3.1089509
• Molar Refractivity: 66.4994 cm^3
• Polarizability: 26.557703 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.593

Product Information

• Purity: 95%