3-N-but-3-enylpyridine-3,4-diamine

C9H13N3 — CID 130570864

IUPAC3-N-but-3-enylpyridine-3,4-diamine
SMILESC=CCCNc1cnccc1N
InChIInChI=1S/C9H13N3/c1-2-3-5-12-9-7-11-6-4-8(9)10/h2,4,6-7,12H,1,3,5H2,(H2,10,11)
InChIKeyLNHIPPIALRTLRU-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.65
Rot. Bonds4

About 3-N-but-3-enylpyridine-3,4-diamine

3-N-but-3-enylpyridine-3,4-diamine (PubChem CID 130570864) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-N-but-3-enylpyridine-3,4-diamine.

Molecular Properties

Compound Name3-N-but-3-enylpyridine-3,4-diamine
PubChem CID130570864
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name3-N-but-3-enylpyridine-3,4-diamine
SMILESC=CCCNc1cnccc1N
InChIInChI=1S/C9H13N3/c1-2-3-5-12-9-7-11-6-4-8(9)10/h2,4,6-7,12H,1,3,5H2,(H2,10,11)
InChIKeyLNHIPPIALRTLRU-UHFFFAOYSA-N
XLogP1.65
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-but-3-enylpyridine-3,4-diamine?
The IUPAC name of 3-N-but-3-enylpyridine-3,4-diamine (CID 130570864) is 3-N-but-3-enylpyridine-3,4-diamine.
What is the SMILES notation for 3-N-but-3-enylpyridine-3,4-diamine?
The canonical SMILES for 3-N-but-3-enylpyridine-3,4-diamine is C=CCCNc1cnccc1N.
What is the InChIKey of 3-N-but-3-enylpyridine-3,4-diamine?
The InChIKey is LNHIPPIALRTLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-2-3-5-12-9-7-11-6-4-8(9)10/h2,4,6-7,12H,1,3,5H2,(H2,10,11).
What are the key properties of 3-N-but-3-enylpyridine-3,4-diamine?
3-N-but-3-enylpyridine-3,4-diamine has a molecular weight of 163.22 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-but-3-enylpyridine-3,4-diamine is sourced from PubChem (CID 130570864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).