2,7-dimethyl-1-benzothiophen-3-amine

• ChemBase ID: 236940
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: s1c2c(c(c1C)N)cccc2C
• Canonical SMILES: Cc1sc2c(c1N)cccc2C
• InChI: InChI=1S/C10H11NS/c1-6-4-3-5-8-9(11)7(2)12-10(6)8/h3-5H,11H2,1-2H3
• InChIKey: TTZNQYLQHKFCHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-1-benzothiophen-3-amine
• IUPAC Traditional name: 2,7-dimethyl-1-benzothiophen-3-amine
• Synonyms: 2,7-dimethyl-1-benzothiophen-3-amine

Database IDs

• MDL Number: MFCD22196633
• PubChem SID: 164292850
• PubChem CID: 71755815

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1796267
• LogD (pH = 7.4): 3.179627
• Log P: 3.179627
• Molar Refractivity: 54.196 cm^3
• Polarizability: 21.166628 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.093

Product Information

• Purity: 95%