(7-aminoheptyl)(diaminomethyl)amine

• ChemBase ID: 3297
• Molecular Formular: C8H22N4
• Molecular Mass: 174.28708
• Monoisotopic Mass: 174.18444672
• SMILES: NCCCCCCCNC(N)N
• Canonical SMILES: NCCCCCCCNC(N)N
• InChI: InChI=1S/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2
• InChIKey: SKGAVCHIFDRDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-aminoheptyl)(diaminomethyl)amine
• IUPAC Traditional name: @1-guanidinium-7-aminoheptane
• Synonyms: 1-Guanidinium-7-Aminoheptane

Database IDs

• PubChem SID: 46508160; 160966739
• PubChem CID: 5288371

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.2654157
• LogD (pH = 7.4): -2.6495318
• Log P: 0.04004167
• Molar Refractivity: 52.0947 cm^3
• Polarizability: 21.591837 Å^3
• Polar Surface Area: 90.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.44
• LOG S: -0.86
• Solubility (Water): 2.41e+01 g/l

DETAILS

DrugBank - DB03639

Drug information: experimental