1-[(2-chlorophenyl)methyl]cyclopropan-1-amine hydrochloride

• ChemBase ID: 55512
• Molecular Formular: C10H13Cl2N
• Molecular Mass: 218.12292
• Monoisotopic Mass: 217.04250478
• SMILES: C1CC1(N)Cc1ccccc1Cl.Cl
• Canonical SMILES: Clc1ccccc1CC1(N)CC1.Cl
• InChI: InChI=1S/C10H12ClN.ClH/c11-9-4-2-1-3-8(9)7-10(12)5-6-10;/h1-4H,5-7,12H2;1H
• InChIKey: DDINWRVLWKQGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]cyclopropan-1-amine hydrochloride
• Synonyms: [1-(2-Chlorobenzyl)cyclopropyl]amine hydrochloride

Database IDs

• MDL Number: MFCD18071413
• PubChem SID: 162060275
• PubChem CID: 56773602

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.62896824
• LogD (pH = 7.4): 0.073959254
• Log P: 2.3810534
• Molar Refractivity: 51.192 cm^3
• Polarizability: 20.275642 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false