4-amino-3-(2-methoxy-N-methylanilino)benzonitrile

C15H15N3O — CID 104711821

IUPAC4-amino-3-(2-methoxy-N-methylanilino)benzonitrile
SMILESCOc1ccccc1N(C)c1cc(C#N)ccc1N
InChIInChI=1S/C15H15N3O/c1-18(13-5-3-4-6-15(13)19-2)14-9-11(10-16)7-8-12(14)17/h3-9H,17H2,1-2H3
InChIKeyYBOWGVFAGUONCN-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.92
Rot. Bonds3

About 4-amino-3-(2-methoxy-N-methylanilino)benzonitrile

4-amino-3-(2-methoxy-N-methylanilino)benzonitrile (PubChem CID 104711821) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-amino-3-(2-methoxy-N-methylanilino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(2-methoxy-N-methylanilino)benzonitrile
PubChem CID104711821
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name4-amino-3-(2-methoxy-N-methylanilino)benzonitrile
SMILESCOc1ccccc1N(C)c1cc(C#N)ccc1N
InChIInChI=1S/C15H15N3O/c1-18(13-5-3-4-6-15(13)19-2)14-9-11(10-16)7-8-12(14)17/h3-9H,17H2,1-2H3
InChIKeyYBOWGVFAGUONCN-UHFFFAOYSA-N
XLogP2.92
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(2-methoxyphenoxy)benzonitrile
CID 113444296
4-amino-3-(N,2,4-trimethylanilino)benzonitrile
CID 104711826
3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile
CID 115127414
4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 115127265
3-amino-4-(2-bromo-N-methylanilino)benzonitrile
CID 115127445
4-amino-3-[tert-butyl(methyl)amino]benzonitrile
CID 115127229
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 104711661
4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile
CID 115127241
4-N-(2-methoxyphenyl)-4-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747617
3-fluoro-4-(2-methoxyphenoxy)benzonitrile
CID 43657455
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-methoxy-N-methylanilino)benzonitrile?
The IUPAC name of 4-amino-3-(2-methoxy-N-methylanilino)benzonitrile (CID 104711821) is 4-amino-3-(2-methoxy-N-methylanilino)benzonitrile.
What is the SMILES notation for 4-amino-3-(2-methoxy-N-methylanilino)benzonitrile?
The canonical SMILES for 4-amino-3-(2-methoxy-N-methylanilino)benzonitrile is COc1ccccc1N(C)c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-(2-methoxy-N-methylanilino)benzonitrile?
The InChIKey is YBOWGVFAGUONCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-18(13-5-3-4-6-15(13)19-2)14-9-11(10-16)7-8-12(14)17/h3-9H,17H2,1-2H3.
What are the key properties of 4-amino-3-(2-methoxy-N-methylanilino)benzonitrile?
4-amino-3-(2-methoxy-N-methylanilino)benzonitrile has a molecular weight of 253.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-methoxy-N-methylanilino)benzonitrile is sourced from PubChem (CID 104711821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).