4-ethyl-3-methoxyhexan-1-amine hydrochloride

• ChemBase ID: 241669
• Molecular Formular: C9H22ClNO
• Molecular Mass: 195.73008
• Monoisotopic Mass: 195.13899201
• SMILES: C(C(CC)CC)(CCN)OC.Cl
• Canonical SMILES: NCCC(C(CC)CC)OC.Cl
• InChI: InChI=1S/C9H21NO.ClH/c1-4-8(5-2)9(11-3)6-7-10;/h8-9H,4-7,10H2,1-3H3;1H
• InChIKey: BFWBQSURRYKHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-methoxyhexan-1-amine hydrochloride
• IUPAC Traditional name: 4-ethyl-3-methoxyhexan-1-amine hydrochloride
• Synonyms: 4-ethyl-3-methoxyhexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22565890
• PubChem SID: 164297579
• PubChem CID: 71756833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4415094
• LogD (pH = 7.4): -0.97375745
• Log P: 1.580733
• Molar Refractivity: 48.4441 cm^3
• Polarizability: 19.534721 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.09

Product Information

• Purity: 95%