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

• ChemBase ID: 31084
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: c1(CN2CCCCC2)c(N)cccc1
• Canonical SMILES: Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C12H18N2/c13-12-7-3-2-6-11(12)10-14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-10,13H2
• InChIKey: ZNEGRJJRCWMFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(piperidin-1-yl)methyl]aniline; 2-(piperidin-1-ylmethyl)aniline
• IUPAC Traditional name: 2-(piperidin-1-ylmethyl)aniline
• Synonyms: 2-(piperidin-1-ylmethyl)aniline; 2-PIPERIDIN-1-YLMETHYL-ANILINE; 2-Piperidin-1-ylmethyl-phenylamine

Database IDs

• CAS Number: 19577-83-4
• MDL Number: MFCD04114503
• PubChem SID: 160994391
• PubChem CID: 23004752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3791311
• LogD (pH = 7.4): 0.06798984
• Log P: 1.9360827
• Molar Refractivity: 61.4431 cm^3
• Polarizability: 23.348972 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%