3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile

C9H14N2 — CID 142482548

IUPAC3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile
SMILESC/C=C\C(=C/C)NCCC#N
InChIInChI=1S/C9H14N2/c1-3-6-9(4-2)11-8-5-7-10/h3-4,6,11H,5,8H2,1-2H3/b6-3-,9-4+
InChIKeyVWEIPJBAQZKEPS-BDAIYAMOSA-N
MW150.22 g/mol
LogP1.97
Rot. Bonds4

About 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile

3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile (PubChem CID 142482548) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile
PubChem CID142482548
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile
SMILESC/C=C\C(=C/C)NCCC#N
InChIInChI=1S/C9H14N2/c1-3-6-9(4-2)11-8-5-7-10/h3-4,6,11H,5,8H2,1-2H3/b6-3-,9-4+
InChIKeyVWEIPJBAQZKEPS-BDAIYAMOSA-N
XLogP1.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 8020916
ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile
CID 176939643
N-(2-cyanoethyl)-2-methoxyacetamide
CID 60668880
4-(2-cyanoethylamino)-4-oxobut-2-enoic acid
CID 57301096
1-(2-cyanoethyl)-3-ethylurea
CID 60971056
acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol
CID 142114218
[(Z)-1-amino-3-(2-cyanoethylamino)prop-2-enylidene]azanium
CID 165003988
N-(2-cyanoethyl)butanamide
CID 14899794
dipotassium 2-cyanoethyldithioimidocarbonate
CID 126957457
(1S)-N-(2-cyanoethyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 130628725
1-(2-cyanoethyl)-3-methoxyurea
CID 130650869
(2S)-N-(2-cyanoethyl)-2-(methylamino)propanamide
CID 94522697

Frequently Asked Questions

What is the IUPAC name of 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile?
The IUPAC name of 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile (CID 142482548) is 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile?
The canonical SMILES for 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile is C/C=C\C(=C/C)NCCC#N.
What is the InChIKey of 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile?
The InChIKey is VWEIPJBAQZKEPS-BDAIYAMOSA-N. The full InChI is InChI=1S/C9H14N2/c1-3-6-9(4-2)11-8-5-7-10/h3-4,6,11H,5,8H2,1-2H3/b6-3-,9-4+.
What are the key properties of 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile?
3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile has a molecular weight of 150.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile is sourced from PubChem (CID 142482548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).