3-[(2-methylpiperidin-1-yl)methyl]aniline

• ChemBase ID: 31596
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2cc(N)ccc2)C(C)CCCC1
• Canonical SMILES: Nc1cccc(c1)CN1CCCCC1C
• InChI: InChI=1S/C13H20N2/c1-11-5-2-3-8-15(11)10-12-6-4-7-13(14)9-12/h4,6-7,9,11H,2-3,5,8,10,14H2,1H3
• InChIKey: PVBWZYYMIBPJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpiperidin-1-yl)methyl]aniline
• IUPAC Traditional name: 3-[(2-methylpiperidin-1-yl)methyl]aniline
• Synonyms: 3-(2-Methyl-piperidin-1-ylmethyl)-phenylamine; 3-[(2-methyl-1-piperidinyl)methyl]aniline

Database IDs

• CAS Number: 937669-68-6
• MDL Number: MFCD09036984
• PubChem SID: 160994903
• PubChem CID: 23010268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0808113
• LogD (pH = 7.4): 0.027064817
• Log P: 2.3526578
• Molar Refractivity: 65.8619 cm^3
• Polarizability: 25.195427 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