(E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine

C13H22N4 — CID 168890476

IUPAC(E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine
SMILES[H]/N=C/C(=C\N)/C(C)=N/C(=C\C)C(=C)NCCC
InChIInChI=1S/C13H22N4/c1-5-7-16-11(4)13(6-2)17-10(3)12(8-14)9-15/h6,8-9,14,16H,4-5,7,15H2,1-3H3/b12-9+,13-6-,14-8+,17-10+
InChIKeySZNYAWPXIGCOMK-SADLADSZSA-N
MW234.35 g/mol
LogP2.36
Rot. Bonds7

About (E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine

(E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine (PubChem CID 168890476) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is (E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine.

Molecular Properties

Compound Name(E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine
PubChem CID168890476
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name(E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine
SMILES[H]/N=C/C(=C\N)/C(C)=N/C(=C\C)C(=C)NCCC
InChIInChI=1S/C13H22N4/c1-5-7-16-11(4)13(6-2)17-10(3)12(8-14)9-15/h6,8-9,14,16H,4-5,7,15H2,1-3H3/b12-9+,13-6-,14-8+,17-10+
InChIKeySZNYAWPXIGCOMK-SADLADSZSA-N
XLogP2.36
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.36
H-Bond Donors ≤ 53
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

(10E)-2,10-dimethyl-3,6,9,12-tetrazabicyclo[9.3.1]pentadeca-1(15),2,10,12-tetraene
CID 70236898
Trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium
CID 123243465
3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine
CID 123374901
N'-[2-[[(Z)-but-2-en-2-yl]iminomethyl]prop-2-enyl]-N-ethylethane-1,2-diamine
CID 134406303
N'-[(Z)-2-[[(Z)-but-2-en-2-yl]iminomethyl]but-2-enyl]-N-ethylethane-1,2-diamine
CID 134406371
(4Z)-5-methyl-3-methylidene-6-methylimino-N-propylhexa-1,4-dien-2-amine
CID 139438549
N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydropyridin-5-amine
CID 153633433
(E)-2-[(Z)-prop-1-enyl]-N-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]pent-2-en-1-amine
CID 154979204
(2E,4Z)-4-methyl-1-methylimino-N-propylhexa-2,4-dien-3-amine
CID 155458854
N'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine
CID 166944334
ethane;(E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine
CID 168890475
N-ethyl-5-ethylimino-2-methylpenta-1,3-dien-3-amine
CID 174063213

Frequently Asked Questions

What is the IUPAC name of (E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine?
The IUPAC name of (E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine (CID 168890476) is (E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine.
What is the SMILES notation for (E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine?
The canonical SMILES for (E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine is [H]/N=C/C(=C\N)/C(C)=N/C(=C\C)C(=C)NCCC.
What is the InChIKey of (E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine?
The InChIKey is SZNYAWPXIGCOMK-SADLADSZSA-N. The full InChI is InChI=1S/C13H22N4/c1-5-7-16-11(4)13(6-2)17-10(3)12(8-14)9-15/h6,8-9,14,16H,4-5,7,15H2,1-3H3/b12-9+,13-6-,14-8+,17-10+.
What are the key properties of (E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine?
(E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine has a molecular weight of 234.35 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine is sourced from PubChem (CID 168890476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).