N-[(2,3-dimethylphenyl)methyl]cyclopropanamine hydrochloride

• ChemBase ID: 88321
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: N(C1CC1)Cc1cccc(c1C)C.Cl
• Canonical SMILES: Cc1c(CNC2CC2)cccc1C.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-9-4-3-5-11(10(9)2)8-13-12-6-7-12;/h3-5,12-13H,6-8H2,1-2H3;1H
• InChIKey: WLLZUEMEHNSROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethylphenyl)methyl]cyclopropanamine hydrochloride
• IUPAC Traditional name: N-[(2,3-dimethylphenyl)methyl]cyclopropanamine hydrochloride
• Synonyms: N-Cyclopropyl-2,3-dimethylbenzylamine hydrochloride; 3-(Cyclopropylamino)-o-xylene hydrochloride; N-(2,3-Dimethylbenzyl)cyclopropylamine hydrochloride

Database IDs

• MDL Number: MFCD17168270
• PubChem SID: 162075294
• PubChem CID: 51341987

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.151546
• LogD (pH = 7.4): 0.9293761
• Log P: 3.024002
• Molar Refractivity: 56.5996 cm^3
• Polarizability: 22.074741 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Keep Cold/Store under Argon