(1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine

C9H16N4 — CID 142514401

IUPAC(1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine
SMILES[H]/N=C/C(=C/N)/C(NC1CC1)=C(/C)N
InChIInChI=1S/C9H16N4/c1-6(12)9(7(4-10)5-11)13-8-2-3-8/h4-5,8,10,13H,2-3,11-12H2,1H3/b7-5-,9-6+,10-4+
InChIKeyDKQXCKBYWCZEQT-UTMQBHNESA-N
MW180.25 g/mol
LogP0.42
Rot. Bonds4

About (1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine

(1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine (PubChem CID 142514401) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine.

Molecular Properties

Compound Name(1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine
PubChem CID142514401
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name(1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine
SMILES[H]/N=C/C(=C/N)/C(NC1CC1)=C(/C)N
InChIInChI=1S/C9H16N4/c1-6(12)9(7(4-10)5-11)13-8-2-3-8/h4-5,8,10,13H,2-3,11-12H2,1H3/b7-5-,9-6+,10-4+
InChIKeyDKQXCKBYWCZEQT-UTMQBHNESA-N
XLogP0.42
TPSA87.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-2-methanimidoyl-N-propan-2-ylpenta-1,3-dien-3-amine
CID 134473203
(3E)-2-methanimidoyl-N-propan-2-ylhexa-1,3-dien-3-amine
CID 134473261
N-butan-2-yl-5-prop-1-en-2-yl-3H-pyrrol-4-amine
CID 134478810
(4Z)-5-methyl-3-methylidene-6-methylimino-N-propylhexa-1,4-dien-2-amine
CID 139438549
(1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine
CID 142514424
(E)-3-N-cyclopropyl-2-[(Z)-1-iminopent-2-en-2-yl]-1-N,3-N-dimethylbut-1-ene-1,3-diamine
CID 144588383
(E)-3-N-cyclopropyl-2-[(Z)-1-iminopent-2-en-2-yl]-1-N-methylbut-1-ene-1,3-diamine
CID 144588465
(2E)-N-ethyl-1-imino-4-methyl-3-(methyliminomethyl)penta-2,4-dien-2-amine
CID 146420145
(1E,3Z)-2-(aminomethyl)-4-methyl-5-methylimino-1-N-propan-2-ylpenta-1,3-diene-1,3-diamine
CID 166999986
N-[(4E)-2-[(Z)-but-1-enyl]-4-methyl-3,5-bis(methylamino)hexa-2,4-dienylidene]-N'-cyclopropylmethanimidamide
CID 173761903
(4E)-N-ethyl-1-ethylimino-2,4-dimethylocta-2,4-dien-3-amine
CID 173783782

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine?
The IUPAC name of (1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine (CID 142514401) is (1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine.
What is the SMILES notation for (1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine?
The canonical SMILES for (1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine is [H]/N=C/C(=C/N)/C(NC1CC1)=C(/C)N.
What is the InChIKey of (1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine?
The InChIKey is DKQXCKBYWCZEQT-UTMQBHNESA-N. The full InChI is InChI=1S/C9H16N4/c1-6(12)9(7(4-10)5-11)13-8-2-3-8/h4-5,8,10,13H,2-3,11-12H2,1H3/b7-5-,9-6+,10-4+.
What are the key properties of (1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine?
(1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine has a molecular weight of 180.25 g/mol, XLogP of 0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-3-N-cyclopropyl-2-methanimidoylpenta-1,3-diene-1,3,4-triamine is sourced from PubChem (CID 142514401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).