4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile

C15H13N3O2 — CID 115127224

IUPAC4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile
SMILESCc1cc2c(cc1Nc1cc(C#N)ccc1N)OCO2
InChIInChI=1S/C15H13N3O2/c1-9-4-14-15(20-8-19-14)6-12(9)18-13-5-10(7-16)2-3-11(13)17/h2-6,18H,8,17H2,1H3
InChIKeyWIMDCIHVDFUTGG-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.92
Rot. Bonds2

About 4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile

4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile (PubChem CID 115127224) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile
PubChem CID115127224
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile
SMILESCc1cc2c(cc1Nc1cc(C#N)ccc1N)OCO2
InChIInChI=1S/C15H13N3O2/c1-9-4-14-15(20-8-19-14)6-12(9)18-13-5-10(7-16)2-3-11(13)17/h2-6,18H,8,17H2,1H3
InChIKeyWIMDCIHVDFUTGG-UHFFFAOYSA-N
XLogP2.92
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile
CID 104711408
4-amino-3-(2,5-dimethylanilino)benzonitrile
CID 104711457
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835
4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile
CID 104712103
4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile
CID 107571393
4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide
CID 63357613
4-amino-3-methylbenzonitrile
CID 7010316
4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile
CID 107609017
4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile
CID 115127241
3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
CID 115474055
3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile
CID 113315838
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile (CID 115127224) is 4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile is Cc1cc2c(cc1Nc1cc(C#N)ccc1N)OCO2.
What is the InChIKey of 4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile?
The InChIKey is WIMDCIHVDFUTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-9-4-14-15(20-8-19-14)6-12(9)18-13-5-10(7-16)2-3-11(13)17/h2-6,18H,8,17H2,1H3.
What are the key properties of 4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile?
4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile has a molecular weight of 267.29 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile is sourced from PubChem (CID 115127224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).