[(1-methylpiperidin-4-yl)methyl](thiophen-2-ylmethyl)amine

• ChemBase ID: 15774
• Molecular Formular: C12H20N2S
• Molecular Mass: 224.3656
• Monoisotopic Mass: 224.13471965
• SMILES: C1C(CCN(C1)C)CNCc1cccs1
• Canonical SMILES: CN1CCC(CC1)CNCc1cccs1
• InChI: InChI=1S/C12H20N2S/c1-14-6-4-11(5-7-14)9-13-10-12-3-2-8-15-12/h2-3,8,11,13H,4-7,9-10H2,1H3
• InChIKey: KBIMBEKNTLFQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methylpiperidin-4-yl)methyl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [(1-methylpiperidin-4-yl)methyl](thiophen-2-ylmethyl)amine
• Synonyms: [(1-Methylpiperidin-4-yl)methyl]-(2-thienyl-methyl)amine; [(1-Methylpiperidin-4-yl)-N-(2-thienylmethyl)]methanamine

Database IDs

• CAS Number: 883531-77-9
• MDL Number: MFCD06801085
• PubChem SID: 160979081
• PubChem CID: 23004747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.60632
• LogD (pH = 7.4): -2.2689586
• Log P: 1.9318829
• Molar Refractivity: 66.465 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