2-methyl-2-[(thiophen-3-ylmethyl)amino]propan-1-ol

• ChemBase ID: 312490
• Molecular Formular: C9H15NOS
• Molecular Mass: 185.2865
• Monoisotopic Mass: 185.08743511
• SMILES: c1(cscc1)CNC(CO)(C)C
• Canonical SMILES: OCC(NCc1cscc1)(C)C
• InChI: InChI=1S/C9H15NOS/c1-9(2,7-11)10-5-8-3-4-12-6-8/h3-4,6,10-11H,5,7H2,1-2H3
• InChIKey: PRUXABXVMAJSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(thiophen-3-ylmethyl)amino]propan-1-ol
• IUPAC Traditional name: 2-methyl-2-[(thiophen-3-ylmethyl)amino]propan-1-ol
• Synonyms: 2-methyl-2-[(3-thienylmethyl)amino]-1-propanol

Database IDs

• CAS Number: 892592-48-2
• MDL Number: MFCD07411590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.73525
• LogD (pH = 7.4): -0.2902616
• Log P: 1.3190863
• Molar Refractivity: 51.7611 cm^3
• Polarizability: 20.326303 Å^3
• Polar Surface Area: 32.26 Å^2