3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile

C16H17N3O — CID 115127414

IUPAC3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile
SMILESCOc1ccc(C)cc1N(C)c1ccc(C#N)cc1N
InChIInChI=1S/C16H17N3O/c1-11-4-7-16(20-3)15(8-11)19(2)14-6-5-12(10-17)9-13(14)18/h4-9H,18H2,1-3H3
InChIKeyUCXJBDPCLIWLLA-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.23
Rot. Bonds3

About 3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile

3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile (PubChem CID 115127414) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile
PubChem CID115127414
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile
SMILESCOc1ccc(C)cc1N(C)c1ccc(C#N)cc1N
InChIInChI=1S/C16H17N3O/c1-11-4-7-16(20-3)15(8-11)19(2)14-6-5-12(10-17)9-13(14)18/h4-9H,18H2,1-3H3
InChIKeyUCXJBDPCLIWLLA-UHFFFAOYSA-N
XLogP3.23
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.23
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-(N,2,4-trimethylanilino)benzonitrile
CID 104711826
4-amino-3-(2-methoxy-N-methylanilino)benzonitrile
CID 104711821
3-amino-4-(2-bromo-N-methylanilino)benzonitrile
CID 115127445
4-(2-amino-4-methylanilino)-3-methoxybenzonitrile
CID 104847906
3-fluoro-1-N-(2-methoxy-5-methylphenyl)-1-N-methylbenzene-1,2-diamine
CID 115127025
4-(2-amino-4-methylphenoxy)-3-methylbenzonitrile
CID 61313612
5-amino-6-(2-methoxy-4-methylphenoxy)pyridine-3-carbonitrile
CID 103469506
1-cyano-N-(2-methoxy-5-methylphenyl)-N-methylformamide
CID 115171963
3-chloro-4-(N,2,4-trimethylanilino)benzonitrile
CID 63511821
3-amino-4-[methyl(propyl)amino]benzonitrile
CID 43518165
2-(4-cyano-2-methoxyphenoxy)-4-methylbenzonitrile
CID 62303478
1-N-(3,5-dimethylphenyl)-1-N,4-dimethylbenzene-1,2-diamine
CID 62003537

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile?
The IUPAC name of 3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile (CID 115127414) is 3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile.
What is the SMILES notation for 3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile?
The canonical SMILES for 3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile is COc1ccc(C)cc1N(C)c1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile?
The InChIKey is UCXJBDPCLIWLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-11-4-7-16(20-3)15(8-11)19(2)14-6-5-12(10-17)9-13(14)18/h4-9H,18H2,1-3H3.
What are the key properties of 3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile?
3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile is sourced from PubChem (CID 115127414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).