2-[(4-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine hydrochloride

• ChemBase ID: 241134
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: C1(C(C1)N)(Cc1ccc(cc1)OC)C.Cl
• Canonical SMILES: COc1ccc(cc1)CC1(C)CC1N.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-12(8-11(12)13)7-9-3-5-10(14-2)6-4-9;/h3-6,11H,7-8,13H2,1-2H3;1H
• InChIKey: KPRNGUDUZZYYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine hydrochloride
• Synonyms: 2-[(4-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22421820
• PubChem SID: 164297044
• PubChem CID: 71756717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9910584
• LogD (pH = 7.4): -0.11182281
• Log P: 2.0037806
• Molar Refractivity: 57.1589 cm^3
• Polarizability: 22.78977 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.295

Product Information

• Purity: 95%