3-ethylpent-4-yne-1,2-diamine

C7H14N2 — CID 163613012

IUPAC3-ethylpent-4-yne-1,2-diamine
SMILESC#CC(CC)C(N)CN
InChIInChI=1S/C7H14N2/c1-3-6(4-2)7(9)5-8/h1,6-7H,4-5,8-9H2,2H3
InChIKeyHHOQFDDSJLKAQZ-UHFFFAOYSA-N
MW126.20 g/mol
LogP-0.07
Rot. Bonds3

About 3-ethylpent-4-yne-1,2-diamine

3-ethylpent-4-yne-1,2-diamine (PubChem CID 163613012) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-ethylpent-4-yne-1,2-diamine.

Molecular Properties

Compound Name3-ethylpent-4-yne-1,2-diamine
PubChem CID163613012
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Name3-ethylpent-4-yne-1,2-diamine
SMILESC#CC(CC)C(N)CN
InChIInChI=1S/C7H14N2/c1-3-6(4-2)7(9)5-8/h1,6-7H,4-5,8-9H2,2H3
InChIKeyHHOQFDDSJLKAQZ-UHFFFAOYSA-N
XLogP-0.07
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 ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylpent-4-yne-1,2-diamine?
The IUPAC name of 3-ethylpent-4-yne-1,2-diamine (CID 163613012) is 3-ethylpent-4-yne-1,2-diamine.
What is the SMILES notation for 3-ethylpent-4-yne-1,2-diamine?
The canonical SMILES for 3-ethylpent-4-yne-1,2-diamine is C#CC(CC)C(N)CN.
What is the InChIKey of 3-ethylpent-4-yne-1,2-diamine?
The InChIKey is HHOQFDDSJLKAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2/c1-3-6(4-2)7(9)5-8/h1,6-7H,4-5,8-9H2,2H3.
What are the key properties of 3-ethylpent-4-yne-1,2-diamine?
3-ethylpent-4-yne-1,2-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 3-ethylpent-4-yne-1,2-diamine is sourced from PubChem (CID 163613012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).