1-benzylpiperidin-3-amine hydrochloride

• ChemBase ID: 70431
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: N1(CC(CCC1)N)Cc1ccccc1.Cl
• Canonical SMILES: NC1CCCN(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H18N2.ClH/c13-12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6,12H,4,7-10,13H2;1H
• InChIKey: NLKWAJAEIWXJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidin-3-amine hydrochloride
• IUPAC Traditional name: 1-benzylpiperidin-3-amine hydrochloride
• Synonyms: 1-Benzylpiperidin-3-amine hydrochloride

Database IDs

• CAS Number: 368429-78-1
• MDL Number: MFCD19980510
• PubChem SID: 162036149
• PubChem CID: 54606353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9673986
• LogD (pH = 7.4): -0.83185756
• Log P: 1.5832233
• Molar Refractivity: 59.7617 cm^3
• Polarizability: 23.75333 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.992

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%