3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile

C12H15N3 — CID 70521252

IUPAC3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile
SMILESC=CCNc1cccc(N)c1CCC#N
InChIInChI=1S/C12H15N3/c1-2-9-15-12-7-3-6-11(14)10(12)5-4-8-13/h2-3,6-7,15H,1,4-5,9,14H2
InChIKeyQSNBXQYKETXYGT-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.32
Rot. Bonds5

About 3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile

3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile (PubChem CID 70521252) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile
PubChem CID70521252
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile
SMILESC=CCNc1cccc(N)c1CCC#N
InChIInChI=1S/C12H15N3/c1-2-9-15-12-7-3-6-11(14)10(12)5-4-8-13/h2-3,6-7,15H,1,4-5,9,14H2
InChIKeyQSNBXQYKETXYGT-UHFFFAOYSA-N
XLogP2.32
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-prop-2-enylpyridine-2,3-diamine
CID 104540292
3-[(8-aminonaphthalen-1-yl)amino]propanenitrile
CID 71364155
3-chloro-2-fluoro-N-prop-2-enylaniline
CID 62139735
3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile
CID 122156961
2-chloro-1-N-prop-2-enylbenzene-1,4-diamine
CID 15219986
3-[2-(hexylamino)-6-methylphenyl]propanenitrile
CID 174838571
1-methyl-3-N-prop-2-enylpyrrole-2,3-diamine
CID 145323616
2-N-but-3-enylbenzene-1,2-diamine
CID 15062875
1,8-bis(prop-2-enylamino)anthracene-9,10-dione
CID 66781266
[2-(prop-2-enylamino)phenyl]methanol
CID 15084062
1-N-prop-2-enylisoquinoline-1,5-diamine
CID 82570222
3-diazenyl-4-(prop-2-enylamino)benzonitrile
CID 146594068

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile?
The IUPAC name of 3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile (CID 70521252) is 3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile.
What is the SMILES notation for 3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile?
The canonical SMILES for 3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile is C=CCNc1cccc(N)c1CCC#N.
What is the InChIKey of 3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile?
The InChIKey is QSNBXQYKETXYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-2-9-15-12-7-3-6-11(14)10(12)5-4-8-13/h2-3,6-7,15H,1,4-5,9,14H2.
What are the key properties of 3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile?
3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile has a molecular weight of 201.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-(prop-2-enylamino)phenyl]propanenitrile is sourced from PubChem (CID 70521252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).