3-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)aniline

• ChemBase ID: 29468
• Molecular Formular: C16H21NOS
• Molecular Mass: 275.40904
• Monoisotopic Mass: 275.1343853
• SMILES: s1c(ccc1)CNc1cc(OCCC(C)C)ccc1
• Canonical SMILES: CC(CCOc1cccc(c1)NCc1cccs1)C
• InChI: InChI=1S/C16H21NOS/c1-13(2)8-9-18-15-6-3-5-14(11-15)17-12-16-7-4-10-19-16/h3-7,10-11,13,17H,8-9,12H2,1-2H3
• InChIKey: HGCZYUMXMINXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)aniline
• IUPAC Traditional name: 3-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)aniline
• Synonyms: 3-(Isopentyloxy)-N-(2-thienylmethyl)aniline

Database IDs

• MDL Number: MFCD10688068
• PubChem SID: 160992775
• PubChem CID: 28308797

CALCULATED PROPERTIES

• Acid pKa: 19.68191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.534753
• LogD (pH = 7.4): 4.5366015
• Log P: 4.5366254
• Molar Refractivity: 82.6397 cm^3
• Polarizability: 31.440737 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false