4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile

C17H24N2 — CID 135280988

IUPAC4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C(=C\C)NC(C(C)CC)C1C=CC(C#N)=CC1
InChIInChI=1S/C17H24N2/c1-5-13(4)17(19-16(6-2)7-3)15-10-8-14(12-18)9-11-15/h6-10,13,15,17,19H,2,5,11H2,1,3-4H3/b16-7+
InChIKeyKNJPBUPBOIXGBV-FRKPEAEDSA-N
MW256.39 g/mol
LogP4.11
Rot. Bonds6

About 4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile

4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 135280988) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID135280988
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C(=C\C)NC(C(C)CC)C1C=CC(C#N)=CC1
InChIInChI=1S/C17H24N2/c1-5-13(4)17(19-16(6-2)7-3)15-10-8-14(12-18)9-11-15/h6-10,13,15,17,19H,2,5,11H2,1,3-4H3/b16-7+
InChIKeyKNJPBUPBOIXGBV-FRKPEAEDSA-N
XLogP4.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-Ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 15918514
2-[(Z)-but-1-enyl]-4,5-bis(ethenyl)-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydropyridine
CID 68363326
3-[[4-[(E)-2-(3,3-dimethyl-1,2,7,7a-tetrahydroindol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]amino]propanenitrile
CID 69957452
4-Methyl-6-prop-2-enyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraene
CID 70523760
2-Cyclohexa-2,4-dien-1-yl-4-[6-(cyclohexa-1,5-dien-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-amine
CID 71235637
2-[5,5-Dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile
CID 87492370
(2E,4Z)-4-cyclohex-2-en-1-yl-N-[(2Z,4Z)-hepta-2,4,6-trienyl]hepta-2,4-dien-2-amine
CID 88377038
4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine
CID 88957650
(1Z,5Z,7E)-1-(cyclohexen-1-yl)-N-[(E)-dec-4-en-3-yl]-7-(4-ethenylcyclohex-2-en-1-yl)-4-methylidenenona-1,5,7-trien-1-amine
CID 88987024
(5Z)-6-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4,6a,7,10,10a-octahydro-1-benzazocin-5-amine
CID 89531135
N-[[(4R)-4-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]cyclohexen-1-yl]methyl]cyclohex-3-en-1-amine
CID 89569147
3-[[8-[Ethyl(methyl)amino]-3,4,4a,5-tetrahydronaphthalen-1-yl]amino]propanenitrile
CID 89636940

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile (CID 135280988) is 4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile is C=C/C(=C\C)NC(C(C)CC)C1C=CC(C#N)=CC1.
What is the InChIKey of 4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is KNJPBUPBOIXGBV-FRKPEAEDSA-N. The full InChI is InChI=1S/C17H24N2/c1-5-13(4)17(19-16(6-2)7-3)15-10-8-14(12-18)9-11-15/h6-10,13,15,17,19H,2,5,11H2,1,3-4H3/b16-7+.
What are the key properties of 4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile?
4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 256.39 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 135280988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).