[3-(piperidin-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 18117
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2cc(CN)ccc2)CCCCC1
• Canonical SMILES: NCc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C13H20N2/c14-10-12-5-4-6-13(9-12)11-15-7-2-1-3-8-15/h4-6,9H,1-3,7-8,10-11,14H2
• InChIKey: BMNFPARGJHNMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(piperidin-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [3-(piperidin-1-ylmethyl)phenyl]methanamine
• Synonyms: 3-Piperidin-1-ylmethyl-benzylamine; 3-piperidin-1-ylmethyl benzylamine; [3-(piperidin-1-ylmethyl)phenyl]methanamine

Database IDs

• CAS Number: 91271-80-6
• MDL Number: MFCD06408781
• PubChem SID: 160981424
• PubChem CID: 2794678

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.3395066
• LogD (pH = 7.4): -1.842734
• Log P: 1.8907771
• Molar Refractivity: 65.2161 cm^3
• Polarizability: 25.595196 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.121

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%