2-[(cyclopropylmethyl)amino]ethan-1-ol

• ChemBase ID: 263859
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C1CC1CNCCO
• Canonical SMILES: OCCNCC1CC1
• InChI: InChI=1S/C6H13NO/c8-4-3-7-5-6-1-2-6/h6-8H,1-5H2
• InChIKey: HJIGAAUGGJHBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclopropylmethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(cyclopropylmethyl)amino]ethanol
• Synonyms: 2-[(cyclopropylmethyl)amino]ethan-1-ol

Database IDs

• MDL Number: MFCD11150511
• PubChem SID: 164319769
• PubChem CID: 18316100

CALCULATED PROPERTIES

• Acid pKa: 15.602233
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.322866
• LogD (pH = 7.4): -2.6425629
• Log P: -0.10240321
• Molar Refractivity: 32.9277 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.018

Product Information

• Purity: 95%