(butan-2-yl)(ethyl)amine hydrochloride

• ChemBase ID: 45262
• Molecular Formular: C6H16ClN
• Molecular Mass: 137.65094
• Monoisotopic Mass: 137.0971272
• SMILES: N(C(CC)C)CC.Cl
• Canonical SMILES: CCNC(CC)C.Cl
• InChI: InChI=1S/C6H15N.ClH/c1-4-6(3)7-5-2;/h6-7H,4-5H2,1-3H3;1H
• InChIKey: PMIDEDMVPGAHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)(ethyl)amine hydrochloride
• IUPAC Traditional name: sec-butyl ethylamine hydrochloride
• Synonyms: N-Ethylbutan-2-amine hydrochloride; N-Ethyl-2-butanamine hydrochloride

Database IDs

• MDL Number: MFCD11226482
• PubChem SID: 162050025
• PubChem CID: 25049831

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7778096
• LogD (pH = 7.4): -1.5258925
• Log P: 1.4598348
• Molar Refractivity: 33.1334 cm^3
• Polarizability: 13.342089 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H16ClN

DETAILS

Sigma Aldrich - CBR00870

Other Notes
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Legal Information
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