2-benzyl-2-(prop-2-enylamino)butanenitrile

C14H18N2 — CID 79008569

IUPAC2-benzyl-2-(prop-2-enylamino)butanenitrile
SMILESC=CCNC(C#N)(CC)Cc1ccccc1
InChIInChI=1S/C14H18N2/c1-3-10-16-14(4-2,12-15)11-13-8-6-5-7-9-13/h3,5-9,16H,1,4,10-11H2,2H3
InChIKeyGIYVWGBEHNQAES-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.68
Rot. Bonds6

About 2-benzyl-2-(prop-2-enylamino)butanenitrile

2-benzyl-2-(prop-2-enylamino)butanenitrile (PubChem CID 79008569) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-benzyl-2-(prop-2-enylamino)butanenitrile.

Molecular Properties

Compound Name2-benzyl-2-(prop-2-enylamino)butanenitrile
PubChem CID79008569
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name2-benzyl-2-(prop-2-enylamino)butanenitrile
SMILESC=CCNC(C#N)(CC)Cc1ccccc1
InChIInChI=1S/C14H18N2/c1-3-10-16-14(4-2,12-15)11-13-8-6-5-7-9-13/h3,5-9,16H,1,4,10-11H2,2H3
InChIKeyGIYVWGBEHNQAES-UHFFFAOYSA-N
XLogP2.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.68
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-benzyl-2-(ethylamino)butanenitrile
CID 79008092
2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile
CID 79008436
2-(3-azidopropylamino)-2-benzylbutanenitrile
CID 79027129
2-benzyl-2-(3-methylanilino)butanenitrile
CID 79008566
2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid
CID 114988665
3-phenyl-N-prop-2-enylpentan-3-amine
CID 174436500
2-benzyl-2-methylbutanenitrile
CID 65377862
2-benzyl-2-ethenylpropanedinitrile
CID 54049686
(2R)-2-benzyl-2-hydroxybutanenitrile
CID 124564557
3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile
CID 55167183
2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile
CID 122229682
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(prop-2-enylamino)butanenitrile?
The IUPAC name of 2-benzyl-2-(prop-2-enylamino)butanenitrile (CID 79008569) is 2-benzyl-2-(prop-2-enylamino)butanenitrile.
What is the SMILES notation for 2-benzyl-2-(prop-2-enylamino)butanenitrile?
The canonical SMILES for 2-benzyl-2-(prop-2-enylamino)butanenitrile is C=CCNC(C#N)(CC)Cc1ccccc1.
What is the InChIKey of 2-benzyl-2-(prop-2-enylamino)butanenitrile?
The InChIKey is GIYVWGBEHNQAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-3-10-16-14(4-2,12-15)11-13-8-6-5-7-9-13/h3,5-9,16H,1,4,10-11H2,2H3.
What are the key properties of 2-benzyl-2-(prop-2-enylamino)butanenitrile?
2-benzyl-2-(prop-2-enylamino)butanenitrile has a molecular weight of 214.31 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(prop-2-enylamino)butanenitrile is sourced from PubChem (CID 79008569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).