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

C15H13N3O2 — CID 115127241

IUPAC4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile
SMILESCN(c1ccc2c(c1)OCO2)c1cc(C#N)ccc1N
InChIInChI=1S/C15H13N3O2/c1-18(13-6-10(8-16)2-4-12(13)17)11-3-5-14-15(7-11)20-9-19-14/h2-7H,9,17H2,1H3
InChIKeyBNURMQOOSPOUTN-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.64
Rot. Bonds2

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

4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile (PubChem CID 115127241) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile
PubChem CID115127241
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile
SMILESCN(c1ccc2c(c1)OCO2)c1cc(C#N)ccc1N
InChIInChI=1S/C15H13N3O2/c1-18(13-6-10(8-16)2-4-12(13)17)11-3-5-14-15(7-11)20-9-19-14/h2-7H,9,17H2,1H3
InChIKeyBNURMQOOSPOUTN-UHFFFAOYSA-N
XLogP2.64
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
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-benzoxazol-6-yl(methyl)amino]benzonitrile
CID 115127257
4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 115127265
4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile
CID 104711408
4-amino-3-(N,2,4-trimethylanilino)benzonitrile
CID 104711826
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
4-amino-3-[tert-butyl(methyl)amino]benzonitrile
CID 115127229
4-amino-3-(2-methoxy-N-methylanilino)benzonitrile
CID 104711821
4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile
CID 115127224
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate
CID 82776313
4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 104711661

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile (CID 115127241) is 4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile is CN(c1ccc2c(c1)OCO2)c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile?
The InChIKey is BNURMQOOSPOUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-18(13-6-10(8-16)2-4-12(13)17)11-3-5-14-15(7-11)20-9-19-14/h2-7H,9,17H2,1H3.
What are the key properties of 4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile?
4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile has a molecular weight of 267.29 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile is sourced from PubChem (CID 115127241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).