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

• ChemBase ID: 312526
• Molecular Formular: C8H13NOS
• Molecular Mass: 171.25992
• Monoisotopic Mass: 171.07178504
• SMILES: s1c(ccc1)CNCCCO
• Canonical SMILES: OCCCNCc1cccs1
• InChI: InChI=1S/C8H13NOS/c10-5-2-4-9-7-8-3-1-6-11-8/h1,3,6,9-10H,2,4-5,7H2
• InChIKey: UMXYLSPIQWLOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93448-51-2
• MDL Number: MFCD04556277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2366107
• LogD (pH = 7.4): -0.7858621
• Log P: 0.81433374
• Molar Refractivity: 47.3536 cm^3
• Polarizability: 18.489506 Å^3
• Polar Surface Area: 32.26 Å^2