heptan-4-amine

• ChemBase ID: 90782
• Molecular Formular: C7H17N
• Molecular Mass: 115.21658
• Monoisotopic Mass: 115.13609955
• SMILES: NC(CCC)CCC
• Canonical SMILES: CCCC(CCC)N
• InChI: InChI=1S/C7H17N/c1-3-5-7(8)6-4-2/h7H,3-6,8H2,1-2H3
• InChIKey: CLJMMQGDJNYDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptan-4-amine
• IUPAC Traditional name: 4-heptanamine
• Synonyms: 4-AMINOHEPTANE; 4-Aminoheptane 97%

Database IDs

• CAS Number: 16751-59-0
• EC Number: 240-814-5
• MDL Number: MFCD00014814
• PubChem SID: 162077513
• PubChem CID: 38665

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9458531
• LogD (pH = 7.4): -0.66138476
• Log P: 2.0821064
• Molar Refractivity: 37.3362 cm^3
• Polarizability: 15.189125 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EO6025000