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

C11H17N3 — CID 168890481

IUPAC(E)-2-methanimidoyl-3-[(3Z)-2-methylpenta-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)C
InChIInChI=1S/C11H17N3/c1-5-11(8(2)3)14-9(4)10(6-12)7-13/h5-7,12H,2,13H2,1,3-4H3/b10-7+,11-5-,12-6+,14-9+
InChIKeyZTSZYKKLUDDLTK-FXSXSBCBSA-N
MW191.28 g/mol
LogP2.42
Rot. Bonds4

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

(E)-2-methanimidoyl-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-1-amine (PubChem CID 168890481) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is (E)-2-methanimidoyl-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-1-amine.

Molecular Properties

Compound Name(E)-2-methanimidoyl-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-1-amine
PubChem CID168890481
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name(E)-2-methanimidoyl-3-[(3Z)-2-methylpenta-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)C
InChIInChI=1S/C11H17N3/c1-5-11(8(2)3)14-9(4)10(6-12)7-13/h5-7,12H,2,13H2,1,3-4H3/b10-7+,11-5-,12-6+,14-9+
InChIKeyZTSZYKKLUDDLTK-FXSXSBCBSA-N
XLogP2.42
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3Z,7E,9Z)-7-(dimethyl-lambda3-iodanyl)-9-(ethylideneamino)-8-(1-fluoroethenyl)-6-imino-3-methylundeca-1,3,7,9-tetraen-1-amine
CID 163707955
(2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride
CID 167120260
(3Z)-3-(methyliminomethyl)hexa-1,3-dien-2-amine
CID 60123978
(3Z)-3-(ethenyliminomethyl)hexa-1,3-dien-2-amine;yttrium
CID 60125184
(Z)-[(2E)-5-methyl-2-prop-2-enylidene-3-pyridinylidene]methanamine
CID 88563059
(Z)-[(2E)-2-but-3-en-2-ylidene-6-methyl-3-pyridinylidene]methanamine
CID 88877690
(1Z)-2-[(Z)-(2-methylidene-3-pyridinylidene)methyl]buta-1,3-dien-1-amine
CID 88962072
(E,3E)-3-(3-methylidene-2-pyridinylidene)prop-1-en-1-amine
CID 89153869
(E)-[(3Z)-3-prop-2-enylidene-2-pyridinylidene]methanamine
CID 89227410
(E)-[(3Z)-5-methyl-3-prop-2-enylidene-2-pyridinylidene]methanamine
CID 89263427
(Z)-[(2E)-5-propan-2-yl-2-prop-2-enylidene-3-pyridinylidene]methanamine
CID 89263436
(Z,3Z)-3-(2-methylidene-3-pyridinylidene)prop-1-en-1-amine
CID 89272141

Frequently Asked Questions

What is the IUPAC name of (E)-2-methanimidoyl-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-1-amine?
The IUPAC name of (E)-2-methanimidoyl-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-1-amine (CID 168890481) is (E)-2-methanimidoyl-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-1-amine.
What is the SMILES notation for (E)-2-methanimidoyl-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-1-amine?
The canonical SMILES for (E)-2-methanimidoyl-3-[(3Z)-2-methylpenta-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)C.
What is the InChIKey of (E)-2-methanimidoyl-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-1-amine?
The InChIKey is ZTSZYKKLUDDLTK-FXSXSBCBSA-N. The full InChI is InChI=1S/C11H17N3/c1-5-11(8(2)3)14-9(4)10(6-12)7-13/h5-7,12H,2,13H2,1,3-4H3/b10-7+,11-5-,12-6+,14-9+.
What are the key properties of (E)-2-methanimidoyl-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-1-amine?
(E)-2-methanimidoyl-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-1-amine has a molecular weight of 191.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methanimidoyl-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-1-amine is sourced from PubChem (CID 168890481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).