[1-(4-chlorophenyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 116539
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: N1(c2ccc(cc2)Cl)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H15ClN2/c12-10-1-3-11(4-2-10)14-6-5-9(7-13)8-14/h1-4,9H,5-8,13H2
• InChIKey: GEOXMKVDLWJCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-chlorophenyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(4-chlorophenyl)pyrrolidin-3-yl]methanamine
• Synonyms: [1-(4-chlorophenyl)pyrrolidin-3-yl]methanamine; [1-(4-Chlorophenyl)-3-pyrrolidinyl]methanamine

Database IDs

• MDL Number: MFCD09947945
• PubChem SID: 162101613
• PubChem CID: 24275301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0650283
• LogD (pH = 7.4): -0.3812544
• Log P: 1.954101
• Molar Refractivity: 60.7914 cm^3
• Polarizability: 23.321598 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.874
• Hydrophobicity(logP): 1.937

Product Information

• Purity: 95%; 95+%