ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile

C17H30N2 — CID 178028612

IUPACethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile
SMILESC=C(NCC(C#N)CC)/C(=C/C=C\C)C(C)C.CC
InChIInChI=1S/C15H24N2.C2H6/c1-6-8-9-15(12(3)4)13(5)17-11-14(7-2)10-16;1-2/h6,8-9,12,14,17H,5,7,11H2,1-4H3;1-2H3/b8-6-,15-9+;
InChIKeyGUAPUGLHMFGZRF-JBRUHATBSA-N
MW262.44 g/mol
LogP4.82
Rot. Bonds7

About ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile

ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile (PubChem CID 178028612) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile.

Molecular Properties

Compound Nameethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile
PubChem CID178028612
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Nameethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile
SMILESC=C(NCC(C#N)CC)/C(=C/C=C\C)C(C)C.CC
InChIInChI=1S/C15H24N2.C2H6/c1-6-8-9-15(12(3)4)13(5)17-11-14(7-2)10-16;1-2/h6,8-9,12,14,17H,5,7,11H2,1-4H3;1-2H3/b8-6-,15-9+;
InChIKeyGUAPUGLHMFGZRF-JBRUHATBSA-N
XLogP4.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z,7Z,9Z)-5-(ethylamino)-12-fluoro-3-methyltrideca-4,7,9-trienenitrile
CID 132096150
(3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile
CID 166078252
(4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine
CID 174256450
(2E,4E)-4-ethenyl-3-[[[(E)-1-fluoroprop-1-en-2-yl]amino]methyl]-2-methylhexa-2,4-dienenitrile
CID 144137386
2-(Ethylamino)cyclohexa-2,4-diene-1-carbonitrile
CID 70333080
2-[4-(Ethylamino)cyclohexa-2,4-dien-1-yl]acetonitrile
CID 70336718
(1Z,3E,5Z)-2-N-ethenyl-6-methyl-3-propan-2-ylocta-1,3,5,7-tetraene-1,2-diamine
CID 88905965
(4Z,6Z)-8-N-ethyl-2-methylidenenona-4,6,8-triene-1,8-diamine
CID 89073961
(2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile
CID 89294669
(5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile
CID 89374358
4-methyl-N-[2-(2-methyl-1,2,3,6-tetrahydropyridin-5-yl)ethyl]cyclohexa-1,5-dien-1-amine
CID 89503214
(2Z,4E,8Z,10Z)-N-cyclohexa-1,3-dien-1-yl-7-methyl-6-methylidene-1-azacycloundeca-2,4,8,10-tetraen-5-amine
CID 89530991

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile?
The IUPAC name of ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile (CID 178028612) is ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile.
What is the SMILES notation for ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile?
The canonical SMILES for ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile is C=C(NCC(C#N)CC)/C(=C/C=C\C)C(C)C.CC.
What is the InChIKey of ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile?
The InChIKey is GUAPUGLHMFGZRF-JBRUHATBSA-N. The full InChI is InChI=1S/C15H24N2.C2H6/c1-6-8-9-15(12(3)4)13(5)17-11-14(7-2)10-16;1-2/h6,8-9,12,14,17H,5,7,11H2,1-4H3;1-2H3/b8-6-,15-9+;.
What are the key properties of ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile?
ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile has a molecular weight of 262.44 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile is sourced from PubChem (CID 178028612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).