4-[(piperidin-1-yl)methyl]aniline

• ChemBase ID: 13383
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(Cc2ccc(N)cc2)CCCCC1
• Canonical SMILES: Nc1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C12H18N2/c13-12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10,13H2
• InChIKey: DRYFDUUAYSVNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(piperidin-1-yl)methyl]aniline; 4-(piperidin-1-ylmethyl)aniline
• IUPAC Traditional name: 4-(piperidin-1-ylmethyl)aniline
• Synonyms: 4-(piperidin-1-ylmethyl)aniline; 1-(4-Aminobenzyl)piperidine; 4-(Piperidin-1-ylmethyl)aniline 97%; 4-(Piperidin-1-ylmethyl)benzenamine; 4-Piperidin-1-ylmethyl-phenylamine

Database IDs

• CAS Number: 29608-05-7
• MDL Number: MFCD03422516
• PubChem SID: 160976690
• PubChem CID: 846150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4263145
• LogD (pH = 7.4): -0.063440904
• Log P: 1.9360827
• Molar Refractivity: 61.4431 cm^3
• Polarizability: 23.34868 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-88°C

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%