[4-(pyrrolidine-1-carbonyl)phenyl]methanamine hydrochloride

• ChemBase ID: 34110
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: c1(ccc(cc1)C(=O)N1CCCC1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCCC1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c13-9-10-3-5-11(6-4-10)12(15)14-7-1-2-8-14;/h3-6H,1-2,7-9,13H2;1H
• InChIKey: KUYJGBQTWLCWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrrolidine-1-carbonyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(pyrrolidine-1-carbonyl)phenyl]methanamine hydrochloride
• Synonyms: 1-[4-(Pyrrolidin-1-ylcarbonyl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD09282399
• PubChem SID: 160997417
• PubChem CID: 16284503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.172025
• LogD (pH = 7.4): -1.1407062
• Log P: 0.8028042
• Molar Refractivity: 60.9442 cm^3
• Polarizability: 23.160055 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 0.193

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl