(3S)-3-diazenylbutan-2-imine

C4H9N3 — CID 163736167

IUPAC(3S)-3-diazenylbutan-2-imine
SMILES[H]/N=N/[C@@H](C)/C(C)=N/[H]
InChIInChI=1S/C4H9N3/c1-3(5)4(2)7-6/h4-6H,1-2H3/b5-3+,7-6+/t4-/m0/s1
InChIKeyLDUAIKMCSZARHU-OJCJOASFSA-N
MW99.14 g/mol
LogP1.45
Rot. Bonds2

About (3S)-3-diazenylbutan-2-imine

(3S)-3-diazenylbutan-2-imine (PubChem CID 163736167) has the molecular formula C4H9N3 and a molecular weight of 99.14 g/mol. Its IUPAC name is (3S)-3-diazenylbutan-2-imine.

Molecular Properties

Compound Name(3S)-3-diazenylbutan-2-imine
PubChem CID163736167
Molecular FormulaC4H9N3
Molecular Weight99.14 g/mol
Exact Mass99.08
IUPAC Name(3S)-3-diazenylbutan-2-imine
SMILES[H]/N=N/[C@@H](C)/C(C)=N/[H]
InChIInChI=1S/C4H9N3/c1-3(5)4(2)7-6/h4-6H,1-2H3/b5-3+,7-6+/t4-/m0/s1
InChIKeyLDUAIKMCSZARHU-OJCJOASFSA-N
XLogP1.45
TPSA60.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.14
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-diazenylbutan-2-imine?
The IUPAC name of (3S)-3-diazenylbutan-2-imine (CID 163736167) is (3S)-3-diazenylbutan-2-imine.
What is the SMILES notation for (3S)-3-diazenylbutan-2-imine?
The canonical SMILES for (3S)-3-diazenylbutan-2-imine is [H]/N=N/[C@@H](C)/C(C)=N/[H].
What is the InChIKey of (3S)-3-diazenylbutan-2-imine?
The InChIKey is LDUAIKMCSZARHU-OJCJOASFSA-N. The full InChI is InChI=1S/C4H9N3/c1-3(5)4(2)7-6/h4-6H,1-2H3/b5-3+,7-6+/t4-/m0/s1.
What are the key properties of (3S)-3-diazenylbutan-2-imine?
(3S)-3-diazenylbutan-2-imine has a molecular weight of 99.14 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-diazenylbutan-2-imine is sourced from PubChem (CID 163736167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).