3-(piperidin-1-ylmethyl)aniline

• ChemBase ID: 15798
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: Nc1cc(ccc1)CN1CCCCC1
• Canonical SMILES: Nc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C12H18N2/c13-12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10,13H2
• InChIKey: SEJNYLBEEMVJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-ylmethyl)aniline; 3-[(piperidin-1-yl)methyl]aniline
• IUPAC Traditional name: 3-(piperidin-1-ylmethyl)aniline
• Synonyms: [3-(Piperidin-1-ylmethyl)phenyl]amine; 3-(piperidin-1-ylmethyl)aniline; 3-(Piperidin-1-ylmethyl)aniline 97%

Database IDs

• CAS Number: 93138-55-7
• MDL Number: MFCD04114502
• PubChem SID: 160979105
• PubChem CID: 6484331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4408721
• LogD (pH = 7.4): -0.121008635
• Log P: 1.9360827
• Molar Refractivity: 61.4431 cm^3
• Polarizability: 23.348719 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C
• Hydrophobicity(logP): 1.942

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%