3-methyl-4-(3-methylbutoxy)aniline hydrochloride

• ChemBase ID: 20335
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: c1(c(ccc(c1)N)OCCC(C)C)C.Cl
• Canonical SMILES: CC(CCOc1ccc(cc1C)N)C.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-9(2)6-7-14-12-5-4-11(13)8-10(12)3;/h4-5,8-9H,6-7,13H2,1-3H3;1H
• InChIKey: DXMYKYXHJILTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(3-methylbutoxy)aniline hydrochloride
• IUPAC Traditional name: 3-methyl-4-(3-methylbutoxy)aniline hydrochloride
• Synonyms: 4-(Isopentyloxy)-3-methylaniline hydrochloride

Database IDs

• MDL Number: MFCD12405029
• PubChem SID: 160983642
• PubChem CID: 46735590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8454752
• LogD (pH = 7.4): 3.106382
• Log P: 3.1109881
• Molar Refractivity: 60.685 cm^3
• Polarizability: 23.13148 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