3-(3-methylbutoxy)aniline hydrochloride

• ChemBase ID: 16172
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1c(N)cccc1OCCC(C)C.Cl
• Canonical SMILES: CC(CCOc1cccc(c1)N)C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-9(2)6-7-13-11-5-3-4-10(12)8-11;/h3-5,8-9H,6-7,12H2,1-2H3;1H
• InChIKey: LIEFPEDBNOUENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutoxy)aniline hydrochloride
• IUPAC Traditional name: 3-(3-methylbutoxy)aniline hydrochloride
• Synonyms: 3-(Isopentyloxy)aniline hydrochloride

Database IDs

• CAS Number: 1135289-27-8
• MDL Number: MFCD11506361
• PubChem SID: 160979479
• PubChem CID: 25049781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5811856
• LogD (pH = 7.4): 2.5973566
• Log P: 2.5975666
• Molar Refractivity: 55.6438 cm^3
• Polarizability: 21.365467 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false