2-butoxyethan-1-amine hydrochloride

• ChemBase ID: 55137
• Molecular Formular: C6H16ClNO
• Molecular Mass: 153.65034
• Monoisotopic Mass: 153.09204182
• SMILES: NCCOCCCC.Cl
• Canonical SMILES: CCCCOCCN.Cl
• InChI: InChI=1S/C6H15NO.ClH/c1-2-3-5-8-6-4-7;/h2-7H2,1H3;1H
• InChIKey: CKHDPKUTTMGOFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxyethan-1-amine hydrochloride
• IUPAC Traditional name: 2-butoxyethanamine hydrochloride
• Synonyms: (2-Butoxyethyl)amine hydrochloride

Database IDs

• CAS Number: 6338-52-9
• MDL Number: MFCD18249854
• PubChem SID: 162059900
• PubChem CID: 53411275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.331646
• LogD (pH = 7.4): -1.356006
• Log P: 0.65146464
• Molar Refractivity: 34.8359 cm^3
• Polarizability: 14.000582 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false