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

• ChemBase ID: 277846
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: c1(cc(N)ccc1C)OCCC(C)C.Cl
• Canonical SMILES: CC(CCOc1cc(N)ccc1C)C.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-9(2)6-7-14-12-8-11(13)5-4-10(12)3;/h4-5,8-9H,6-7,13H2,1-3H3;1H
• InChIKey: QIZWZSOQVMJMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982441
• PubChem SID: 164333756
• PubChem CID: 53534846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0671105
• LogD (pH = 7.4): 3.1104069
• Log P: 3.1109881
• Molar Refractivity: 60.685 cm^3
• Polarizability: 23.131754 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 3.489

Product Information

• Purity: 95%