3-(but-3-en-2-ylamino)benzonitrile

C11H12N2 — CID 102817370

IUPAC3-(but-3-en-2-ylamino)benzonitrile
SMILESC=CC(C)Nc1cccc(C#N)c1
InChIInChI=1S/C11H12N2/c1-3-9(2)13-11-6-4-5-10(7-11)8-12/h3-7,9,13H,1H2,2H3
InChIKeyHYEYHUVDZZQSOY-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.54
Rot. Bonds3

About 3-(but-3-en-2-ylamino)benzonitrile

3-(but-3-en-2-ylamino)benzonitrile (PubChem CID 102817370) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 3-(but-3-en-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-(but-3-en-2-ylamino)benzonitrile
PubChem CID102817370
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name3-(but-3-en-2-ylamino)benzonitrile
SMILESC=CC(C)Nc1cccc(C#N)c1
InChIInChI=1S/C11H12N2/c1-3-9(2)13-11-6-4-5-10(7-11)8-12/h3-7,9,13H,1H2,2H3
InChIKeyHYEYHUVDZZQSOY-UHFFFAOYSA-N
XLogP2.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.54
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-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3-(1-aminopropan-2-ylamino)benzonitrile
CID 82503421
N-but-3-en-2-yl-3-cyanobenzenesulfonamide
CID 103750108
3-(6-methylheptan-2-ylamino)benzonitrile
CID 102815676
3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile
CID 95559270
3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 43762497
3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 43106768
3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile
CID 106189087
3-(2,3-dimethylbutylamino)benzonitrile
CID 102816588
3-(sulfanylamino)benzonitrile
CID 142255367
3-[(4-methyl-4-phenylpentan-2-yl)amino]benzonitrile
CID 43762494
3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
CID 106214258

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-en-2-ylamino)benzonitrile?
The IUPAC name of 3-(but-3-en-2-ylamino)benzonitrile (CID 102817370) is 3-(but-3-en-2-ylamino)benzonitrile.
What is the SMILES notation for 3-(but-3-en-2-ylamino)benzonitrile?
The canonical SMILES for 3-(but-3-en-2-ylamino)benzonitrile is C=CC(C)Nc1cccc(C#N)c1.
What is the InChIKey of 3-(but-3-en-2-ylamino)benzonitrile?
The InChIKey is HYEYHUVDZZQSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-3-9(2)13-11-6-4-5-10(7-11)8-12/h3-7,9,13H,1H2,2H3.
What are the key properties of 3-(but-3-en-2-ylamino)benzonitrile?
3-(but-3-en-2-ylamino)benzonitrile has a molecular weight of 172.23 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-en-2-ylamino)benzonitrile is sourced from PubChem (CID 102817370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).