2-[2-(3-methylbutoxy)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 45291
• Molecular Formular: C13H22ClNO
• Molecular Mass: 243.77288
• Monoisotopic Mass: 243.13899201
• SMILES: c1(c(CCN)cccc1)OCCC(C)C.Cl
• Canonical SMILES: NCCc1ccccc1OCCC(C)C.Cl
• InChI: InChI=1S/C13H21NO.ClH/c1-11(2)8-10-15-13-6-4-3-5-12(13)7-9-14;/h3-6,11H,7-10,14H2,1-2H3;1H
• InChIKey: UYSIBRPOHJPQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methylbutoxy)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[2-(3-methylbutoxy)phenyl]ethanamine hydrochloride
• Synonyms: {2-[2-(3-Methylbutoxy)phenyl]ethyl}amine hydrochloride

Database IDs

• CAS Number: 1201633-45-5
• MDL Number: MFCD12195853
• PubChem SID: 162050054
• PubChem CID: 44229287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16433395
• LogD (pH = 7.4): 0.602819
• Log P: 2.8409224
• Molar Refractivity: 64.1718 cm^3
• Polarizability: 25.375797 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false