[2-(2-methylpiperidin-1-yl)phenyl]methanamine

• ChemBase ID: 49103
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(c2c(CN)cccc2)C(C)CCCC1
• Canonical SMILES: NCc1ccccc1N1CCCCC1C
• InChI: InChI=1S/C13H20N2/c1-11-6-4-5-9-15(11)13-8-3-2-7-12(13)10-14/h2-3,7-8,11H,4-6,9-10,14H2,1H3
• InChIKey: NADCYVQOPOFMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methylpiperidin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(2-methylpiperidin-1-yl)phenyl]methanamine
• Synonyms: [2-(2-Methyl-1-piperidinyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD04971083
• PubChem SID: 162053866
• PubChem CID: 19621404

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.45748347
• LogD (pH = 7.4): 0.8110382
• Log P: 2.4739993
• Molar Refractivity: 65.5208 cm^3
• Polarizability: 25.193747 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