2-[4-(propan-2-yl)phenyl]-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-amine

• ChemBase ID: 258355
• Molecular Formular: C18H24N2S
• Molecular Mass: 300.46156
• Monoisotopic Mass: 300.16601978
• SMILES: N1(Cc2c(scc2)CC1)C(c1ccc(cc1)C(C)C)CN
• Canonical SMILES: NCC(N1CCc2c(C1)ccs2)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H24N2S/c1-13(2)14-3-5-15(6-4-14)17(11-19)20-9-7-18-16(12-20)8-10-21-18/h3-6,8,10,13,17H,7,9,11-12,19H2,1-2H3
• InChIKey: JWGZANXWSYSDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-amine
• IUPAC Traditional name: 2-(4-isopropylphenyl)-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethanamine
• Synonyms: 2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(4-isopropylphenyl)ethanamine

Database IDs

• MDL Number: MFCD11106777
• PubChem SID: 164314265
• PubChem CID: 43180384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5147508
• LogD (pH = 7.4): 2.457988
• Log P: 4.099678
• Molar Refractivity: 91.334 cm^3
• Polarizability: 35.49028 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.288

Product Information

• Purity: 95%