(3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine

C9H17N3 — CID 138702992

IUPAC(3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine
SMILESC=C/C(=C\C1(C)NN1C)C(C)N
InChIInChI=1S/C9H17N3/c1-5-8(7(2)10)6-9(3)11-12(9)4/h5-7,11H,1,10H2,2-4H3/b8-6+
InChIKeySCXLACOMXOCWRE-SOFGYWHQSA-N
MW167.26 g/mol
LogP0.61
Rot. Bonds3

About (3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine

(3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine (PubChem CID 138702992) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is (3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine.

Molecular Properties

Compound Name(3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine
PubChem CID138702992
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name(3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine
SMILESC=C/C(=C\C1(C)NN1C)C(C)N
InChIInChI=1S/C9H17N3/c1-5-8(7(2)10)6-9(3)11-12(9)4/h5-7,11H,1,10H2,2-4H3/b8-6+
InChIKeySCXLACOMXOCWRE-SOFGYWHQSA-N
XLogP0.61
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3E)-3-ethenylhexa-3,5-dien-2-amine
CID 142221873
(2S,3E)-3-ethenylhexa-3,5-dien-2-amine
CID 126549063
(E)-3-ethenyl-5-(2-methylhydrazinyl)pent-3-en-2-amine
CID 138702842
(3E)-3-[(2-methylimidazol-1-yl)methylidene]pent-4-en-2-amine
CID 146664104
(E,2S,3S)-2-amino-4-ethenylhex-4-en-3-ol;ethene
CID 142354278
ethane;(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine
CID 142253668
(2S)-but-3-en-2-amine
CID 10034575
(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-amine
CID 88998044
ethane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 142182204
(4Z)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-3-amine
CID 138459729
(3R)-but-1-ene-2,3-diamine
CID 142167658
(3E)-3-ethylhexa-3,5-dien-2-amine
CID 149492466

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine?
The IUPAC name of (3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine (CID 138702992) is (3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine.
What is the SMILES notation for (3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine?
The canonical SMILES for (3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine is C=C/C(=C\C1(C)NN1C)C(C)N.
What is the InChIKey of (3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine?
The InChIKey is SCXLACOMXOCWRE-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H17N3/c1-5-8(7(2)10)6-9(3)11-12(9)4/h5-7,11H,1,10H2,2-4H3/b8-6+.
What are the key properties of (3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine?
(3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine has a molecular weight of 167.26 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1,3-dimethyldiaziridin-3-yl)methylidene]pent-4-en-2-amine is sourced from PubChem (CID 138702992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).