3-(heptylamino)propan-1-ol

• ChemBase ID: 259193
• Molecular Formular: C10H23NO
• Molecular Mass: 173.29572
• Monoisotopic Mass: 173.17796436
• SMILES: N(CCCO)CCCCCCC
• Canonical SMILES: CCCCCCCNCCCO
• InChI: InChI=1S/C10H23NO/c1-2-3-4-5-6-8-11-9-7-10-12/h11-12H,2-10H2,1H3
• InChIKey: DTTWYONMEZWLBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptylamino)propan-1-ol
• IUPAC Traditional name: 3-(heptylamino)propan-1-ol
• Synonyms: 3-(heptylamino)propan-1-ol

Database IDs

• MDL Number: MFCD06408487
• PubChem SID: 164315103
• PubChem CID: 4712350

CALCULATED PROPERTIES

• Acid pKa: 15.933839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.393691
• LogD (pH = 7.4): -0.8571193
• Log P: 1.8345842
• Molar Refractivity: 53.5277 cm^3
• Polarizability: 21.305527 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.485

Product Information

• Purity: 95%