N-[(3-methylphenyl)methyl]cyclopropanamine hydrochloride

• ChemBase ID: 55570
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: C1(CC1)NCc1cc(ccc1)C.Cl
• Canonical SMILES: Cc1cccc(c1)CNC1CC1.Cl
• InChI: InChI=1S/C11H15N.ClH/c1-9-3-2-4-10(7-9)8-12-11-5-6-11;/h2-4,7,11-12H,5-6,8H2,1H3;1H
• InChIKey: OFPUQUOTWBKYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]cyclopropanamine hydrochloride
• IUPAC Traditional name: N-[(3-methylphenyl)methyl]cyclopropanamine hydrochloride
• Synonyms: N-(3-Methylbenzyl)cyclopropanamine hydrochloride

Database IDs

• MDL Number: MFCD18071313
• PubChem SID: 162060333
• PubChem CID: 56773624

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6596334
• LogD (pH = 7.4): 0.44946828
• Log P: 2.5105805
• Molar Refractivity: 51.5584 cm^3
• Polarizability: 20.309282 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false