heptane-1,2-diamine

C7H18N2 — CID 18947827

IUPACheptane-1,2-diamine
SMILESCCCCCC(N)CN
InChIInChI=1S/C7H18N2/c1-2-3-4-5-7(9)6-8/h7H,2-6,8-9H2,1H3
InChIKeyPGGXMTDBCVGBLO-UHFFFAOYSA-N
MW130.23 g/mol
LogP0.85
Rot. Bonds5

About heptane-1,2-diamine

heptane-1,2-diamine (PubChem CID 18947827) has the molecular formula C7H18N2 and a molecular weight of 130.23 g/mol. Its IUPAC name is heptane-1,2-diamine.

Molecular Properties

Compound Nameheptane-1,2-diamine
PubChem CID18947827
Molecular FormulaC7H18N2
Molecular Weight130.23 g/mol
Exact Mass130.15
IUPAC Nameheptane-1,2-diamine
SMILESCCCCCC(N)CN
InChIInChI=1S/C7H18N2/c1-2-3-4-5-7(9)6-8/h7H,2-6,8-9H2,1H3
InChIKeyPGGXMTDBCVGBLO-UHFFFAOYSA-N
XLogP0.85
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.23
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze heptane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of heptane-1,2-diamine?
The IUPAC name of heptane-1,2-diamine (CID 18947827) is heptane-1,2-diamine.
What is the SMILES notation for heptane-1,2-diamine?
The canonical SMILES for heptane-1,2-diamine is CCCCCC(N)CN.
What is the InChIKey of heptane-1,2-diamine?
The InChIKey is PGGXMTDBCVGBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2/c1-2-3-4-5-7(9)6-8/h7H,2-6,8-9H2,1H3.
What are the key properties of heptane-1,2-diamine?
heptane-1,2-diamine has a molecular weight of 130.23 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1,2-diamine is sourced from PubChem (CID 18947827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).