3-(1-phenylethylamino)pent-4-enenitrile

C13H16N2 — CID 67324977

IUPAC3-(1-phenylethylamino)pent-4-enenitrile
SMILESC=CC(CC#N)NC(C)c1ccccc1
InChIInChI=1S/C13H16N2/c1-3-13(9-10-14)15-11(2)12-7-5-4-6-8-12/h3-8,11,13,15H,1,9H2,2H3
InChIKeyNMEKLHLWBFPKJT-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.81
Rot. Bonds5

About 3-(1-phenylethylamino)pent-4-enenitrile

3-(1-phenylethylamino)pent-4-enenitrile (PubChem CID 67324977) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-(1-phenylethylamino)pent-4-enenitrile.

Molecular Properties

Compound Name3-(1-phenylethylamino)pent-4-enenitrile
PubChem CID67324977
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name3-(1-phenylethylamino)pent-4-enenitrile
SMILESC=CC(CC#N)NC(C)c1ccccc1
InChIInChI=1S/C13H16N2/c1-3-13(9-10-14)15-11(2)12-7-5-4-6-8-12/h3-8,11,13,15H,1,9H2,2H3
InChIKeyNMEKLHLWBFPKJT-UHFFFAOYSA-N
XLogP2.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-phenylethylamino)hex-5-ynenitrile
CID 87356844
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81347485
(2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile
CID 21026564
3-phenylpent-4-enenitrile
CID 14767512
(4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine
CID 15525887
(3R,4S)-4-methyl-N-[(1R)-1-phenylethyl]hex-5-en-3-amine
CID 134858185
3-(2-methylanilino)pent-4-enenitrile
CID 67325941
4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile
CID 101219836
3-(1-phenylpropylamino)butanenitrile
CID 62306250
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
1-N,1-N'-bis[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070989
3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanenitrile
CID 11747074

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethylamino)pent-4-enenitrile?
The IUPAC name of 3-(1-phenylethylamino)pent-4-enenitrile (CID 67324977) is 3-(1-phenylethylamino)pent-4-enenitrile.
What is the SMILES notation for 3-(1-phenylethylamino)pent-4-enenitrile?
The canonical SMILES for 3-(1-phenylethylamino)pent-4-enenitrile is C=CC(CC#N)NC(C)c1ccccc1.
What is the InChIKey of 3-(1-phenylethylamino)pent-4-enenitrile?
The InChIKey is NMEKLHLWBFPKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-3-13(9-10-14)15-11(2)12-7-5-4-6-8-12/h3-8,11,13,15H,1,9H2,2H3.
What are the key properties of 3-(1-phenylethylamino)pent-4-enenitrile?
3-(1-phenylethylamino)pent-4-enenitrile has a molecular weight of 200.28 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethylamino)pent-4-enenitrile is sourced from PubChem (CID 67324977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).