4-phenyl-2-(prop-2-enylamino)butanenitrile

C13H16N2 — CID 62880086

IUPAC4-phenyl-2-(prop-2-enylamino)butanenitrile
SMILESC=CCNC(C#N)CCc1ccccc1
InChIInChI=1S/C13H16N2/c1-2-10-15-13(11-14)9-8-12-6-4-3-5-7-12/h2-7,13,15H,1,8-10H2
InChIKeyWUWJZISWHYYODL-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.29
Rot. Bonds6

About 4-phenyl-2-(prop-2-enylamino)butanenitrile

4-phenyl-2-(prop-2-enylamino)butanenitrile (PubChem CID 62880086) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-phenyl-2-(prop-2-enylamino)butanenitrile.

Molecular Properties

Compound Name4-phenyl-2-(prop-2-enylamino)butanenitrile
PubChem CID62880086
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name4-phenyl-2-(prop-2-enylamino)butanenitrile
SMILESC=CCNC(C#N)CCc1ccccc1
InChIInChI=1S/C13H16N2/c1-2-10-15-13(11-14)9-8-12-6-4-3-5-7-12/h2-7,13,15H,1,8-10H2
InChIKeyWUWJZISWHYYODL-UHFFFAOYSA-N
XLogP2.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.29
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

2-(2-methoxyethylamino)-4-phenylbutanenitrile
CID 62880258
2-(2-phenylethyl)but-3-enenitrile
CID 172991765
2-(3-phenylpropyl)pent-4-enenitrile
CID 132508943
2-(4-chloroanilino)-4-phenylbutanenitrile
CID 55129359
N-(2-phenylethyl)prop-2-en-1-amine;hydrate
CID 174367683
(2S)-1-phenyl-N-prop-2-enylpropan-2-amine
CID 101179457
4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile
CID 116504311
2-amino-4-phenylbutanenitrile
CID 11159479
N-benzyl-5-phenylpent-1-en-3-amine
CID 11402494
1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea
CID 40600719
N-[(2R)-4-phenylbutan-2-yl]-2-(prop-2-enylamino)acetamide
CID 97170590
N-[bis(2-phenylethyl)phosphinoselenoyl-phenylmethyl]prop-2-en-1-amine
CID 132533081

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(prop-2-enylamino)butanenitrile?
The IUPAC name of 4-phenyl-2-(prop-2-enylamino)butanenitrile (CID 62880086) is 4-phenyl-2-(prop-2-enylamino)butanenitrile.
What is the SMILES notation for 4-phenyl-2-(prop-2-enylamino)butanenitrile?
The canonical SMILES for 4-phenyl-2-(prop-2-enylamino)butanenitrile is C=CCNC(C#N)CCc1ccccc1.
What is the InChIKey of 4-phenyl-2-(prop-2-enylamino)butanenitrile?
The InChIKey is WUWJZISWHYYODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-2-10-15-13(11-14)9-8-12-6-4-3-5-7-12/h2-7,13,15H,1,8-10H2.
What are the key properties of 4-phenyl-2-(prop-2-enylamino)butanenitrile?
4-phenyl-2-(prop-2-enylamino)butanenitrile has a molecular weight of 200.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(prop-2-enylamino)butanenitrile is sourced from PubChem (CID 62880086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).