2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile

C12H19N3 — CID 22948403

IUPAC2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile
SMILESCCCCCCN/C=C/C=C/N=C/C#N
InChIInChI=1S/C12H19N3/c1-2-3-4-5-9-14-10-6-7-11-15-12-8-13/h6-7,10-12,14H,2-5,9H2,1H3/b10-6+,11-7+,15-12+
InChIKeyMHTDSABPMFUVNQ-LDVNMNOQSA-N
MW205.31 g/mol
LogP2.78
Rot. Bonds8

About 2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile

2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile (PubChem CID 22948403) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile.

Molecular Properties

Compound Name2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile
PubChem CID22948403
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile
SMILESCCCCCCN/C=C/C=C/N=C/C#N
InChIInChI=1S/C12H19N3/c1-2-3-4-5-9-14-10-6-7-11-15-12-8-13/h6-7,10-12,14H,2-5,9H2,1H3/b10-6+,11-7+,15-12+
InChIKeyMHTDSABPMFUVNQ-LDVNMNOQSA-N
XLogP2.78
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(butylamino)prop-2-enenitrile
CID 72742325
N-[(E)-prop-1-enyl]dodecan-1-amine
CID 88674859
N-tridecylprop-1-ene-1,3-diamine
CID 173118910
N-tetradecylprop-1-ene-1,3-diamine
CID 173093162
(1Z,3Z)-N-butylhexa-1,3,5-trien-1-amine
CID 89185045
N-tetracosylformamide
CID 54077607
N-pentacosylformamide
CID 88723962
N-ethenyltetradecan-1-amine
CID 175788828
(E)-N'-[(Z)-octadec-9-enyl]ethene-1,2-diamine
CID 87608116
2-(nonylamino)acetonitrile
CID 151643365
3-[[(E)-hept-1-enyl]amino]propanenitrile
CID 101282817
N'-oct-1-enylhexane-1,6-diamine
CID 139771497

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile?
The IUPAC name of 2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile (CID 22948403) is 2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile.
What is the SMILES notation for 2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile?
The canonical SMILES for 2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile is CCCCCCN/C=C/C=C/N=C/C#N.
What is the InChIKey of 2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile?
The InChIKey is MHTDSABPMFUVNQ-LDVNMNOQSA-N. The full InChI is InChI=1S/C12H19N3/c1-2-3-4-5-9-14-10-6-7-11-15-12-8-13/h6-7,10-12,14H,2-5,9H2,1H3/b10-6+,11-7+,15-12+.
What are the key properties of 2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile?
2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile has a molecular weight of 205.31 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile is sourced from PubChem (CID 22948403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).