[(3-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 312160
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: c1(c(ccs1)C)CNCc1ccncc1
• Canonical SMILES: Cc1ccsc1CNCc1ccncc1
• InChI: InChI=1S/C12H14N2S/c1-10-4-7-15-12(10)9-14-8-11-2-5-13-6-3-11/h2-7,14H,8-9H2,1H3
• InChIKey: LPLNPFBAAFFLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(3-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: 1-(3-methyl-2-thienyl)-N-(4-pyridinylmethyl)methanamine

Database IDs

• CAS Number: 893598-44-2
• MDL Number: MFCD07406722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37689424
• LogD (pH = 7.4): 1.2794315
• Log P: 2.464698
• Molar Refractivity: 63.6928 cm^3
• Polarizability: 24.637922 Å^3
• Polar Surface Area: 24.92 Å^2