4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile

C13H17N3O — CID 114264629

IUPAC4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile
SMILESC=CCOC(C)CNc1cc(C#N)ccc1N
InChIInChI=1S/C13H17N3O/c1-3-6-17-10(2)9-16-13-7-11(8-14)4-5-12(13)15/h3-5,7,10,16H,1,6,9,15H2,2H3
InChIKeyIJGQJBLLOGXYCW-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.14
Rot. Bonds6

About 4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile

4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile (PubChem CID 114264629) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile
PubChem CID114264629
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile
SMILESC=CCOC(C)CNc1cc(C#N)ccc1N
InChIInChI=1S/C13H17N3O/c1-3-6-17-10(2)9-16-13-7-11(8-14)4-5-12(13)15/h3-5,7,10,16H,1,6,9,15H2,2H3
InChIKeyIJGQJBLLOGXYCW-UHFFFAOYSA-N
XLogP2.14
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 104712041
4-amino-3-(propan-2-ylamino)benzonitrile
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CID 106119787
4-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827513
4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile
CID 104711374
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 114169063
4-amino-3-(3-propoxypropylamino)benzonitrile
CID 113444258
4-amino-3-(4-methylhexan-2-ylamino)benzonitrile
CID 104712068
5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263328
3-amino-4-(2,2-difluoroethylamino)benzonitrile
CID 115405395
4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile
CID 106120182

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile?
The IUPAC name of 4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile (CID 114264629) is 4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile.
What is the SMILES notation for 4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile?
The canonical SMILES for 4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile is C=CCOC(C)CNc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile?
The InChIKey is IJGQJBLLOGXYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-6-17-10(2)9-16-13-7-11(8-14)4-5-12(13)15/h3-5,7,10,16H,1,6,9,15H2,2H3.
What are the key properties of 4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile?
4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-prop-2-enoxypropylamino)benzonitrile is sourced from PubChem (CID 114264629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).