(1-benzylpiperidin-3-yl)methanamine

• ChemBase ID: 15753
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(CC(CCC1)CN)Cc1ccccc1
• Canonical SMILES: NCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H20N2/c14-9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,14H2
• InChIKey: BYNIUBOJBWXZCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzylpiperidin-3-yl)methanamine
• IUPAC Traditional name: (1-benzylpiperidin-3-yl)methanamine
• Synonyms: [(1-Benzylpiperidin-3-yl)methyl]amine; (1-benzylpiperidin-3-yl)methanamine; 1-(1-benzylpiperidin-3-yl)methanamine; (1-Benzylpiperidin-3-yl)methylamine; 3-(Aminomethyl)-1-benzylpiperidine

Database IDs

• CAS Number: 124257-62-1
• MDL Number: MFCD05668290
• PubChem SID: 160979060
• PubChem CID: 3156994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.340748
• LogD (pH = 7.4): -2.210362
• Log P: 1.6279778
• Molar Refractivity: 64.7017 cm^3
• Polarizability: 25.600323 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.801

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%