hept-6-yne-2,4-diamine

C7H14N2 — CID 87584005

IUPAChept-6-yne-2,4-diamine
SMILESC#CCC(N)CC(C)N
InChIInChI=1S/C7H14N2/c1-3-4-7(9)5-6(2)8/h1,6-7H,4-5,8-9H2,2H3
InChIKeyQHIFMUATKLMLSB-UHFFFAOYSA-N
MW126.20 g/mol
LogP0.07
Rot. Bonds3

About hept-6-yne-2,4-diamine

hept-6-yne-2,4-diamine (PubChem CID 87584005) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is hept-6-yne-2,4-diamine.

Molecular Properties

Compound Namehept-6-yne-2,4-diamine
PubChem CID87584005
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Namehept-6-yne-2,4-diamine
SMILESC#CCC(N)CC(C)N
InChIInChI=1S/C7H14N2/c1-3-4-7(9)5-6(2)8/h1,6-7H,4-5,8-9H2,2H3
InChIKeyQHIFMUATKLMLSB-UHFFFAOYSA-N
XLogP0.07
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hept-6-yne-2,4-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 hept-6-yne-2,4-diamine?
The IUPAC name of hept-6-yne-2,4-diamine (CID 87584005) is hept-6-yne-2,4-diamine.
What is the SMILES notation for hept-6-yne-2,4-diamine?
The canonical SMILES for hept-6-yne-2,4-diamine is C#CCC(N)CC(C)N.
What is the InChIKey of hept-6-yne-2,4-diamine?
The InChIKey is QHIFMUATKLMLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2/c1-3-4-7(9)5-6(2)8/h1,6-7H,4-5,8-9H2,2H3.
What are the key properties of hept-6-yne-2,4-diamine?
hept-6-yne-2,4-diamine has a molecular weight of 126.20 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-yne-2,4-diamine is sourced from PubChem (CID 87584005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).