[(1-methylpiperidin-3-yl)methyl](thiophen-2-ylmethyl)amine

• ChemBase ID: 15775
• Molecular Formular: C12H20N2S
• Molecular Mass: 224.3656
• Monoisotopic Mass: 224.13471965
• SMILES: C1C(CN(CC1)C)CNCc1cccs1
• Canonical SMILES: CN1CCCC(C1)CNCc1cccs1
• InChI: InChI=1S/C12H20N2S/c1-14-6-2-4-11(10-14)8-13-9-12-5-3-7-15-12/h3,5,7,11,13H,2,4,6,8-10H2,1H3
• InChIKey: KIDUZWFJBRQQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methylpiperidin-3-yl)methyl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [(1-methylpiperidin-3-yl)methyl](thiophen-2-ylmethyl)amine
• Synonyms: [(1-Methylpiperidin-3-yl)methyl]-(2-thienyl-methyl)amine; [(1-Methylpiperidin-3-yl)-N-(2-thienylmethyl)]methanamine

Database IDs

• MDL Number: MFCD06801084
• PubChem SID: 160979082
• PubChem CID: 23004748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3408718
• LogD (pH = 7.4): -0.8364815
• Log P: 1.9734396
• Molar Refractivity: 66.3662 cm^3
• Polarizability: 26.03795 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false