3-(3-amino-5-methylanilino)benzonitrile

C14H13N3 — CID 112647049

IUPAC3-(3-amino-5-methylanilino)benzonitrile
SMILESCc1cc(N)cc(Nc2cccc(C#N)c2)c1
InChIInChI=1S/C14H13N3/c1-10-5-12(16)8-14(6-10)17-13-4-2-3-11(7-13)9-15/h2-8,17H,16H2,1H3
InChIKeyVPVZNNXORKUXLD-UHFFFAOYSA-N
MW223.28 g/mol
LogP3.19
Rot. Bonds2

About 3-(3-amino-5-methylanilino)benzonitrile

3-(3-amino-5-methylanilino)benzonitrile (PubChem CID 112647049) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-(3-amino-5-methylanilino)benzonitrile.

Molecular Properties

Compound Name3-(3-amino-5-methylanilino)benzonitrile
PubChem CID112647049
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name3-(3-amino-5-methylanilino)benzonitrile
SMILESCc1cc(N)cc(Nc2cccc(C#N)c2)c1
InChIInChI=1S/C14H13N3/c1-10-5-12(16)8-14(6-10)17-13-4-2-3-11(7-13)9-15/h2-8,17H,16H2,1H3
InChIKeyVPVZNNXORKUXLD-UHFFFAOYSA-N
XLogP3.19
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-methyl-3-pyridinyl)amino]benzonitrile
CID 71051336
5-(3-amino-5-methylanilino)-2-fluorobenzonitrile
CID 112647670
3-(4-amino-2-bromo-5-methylanilino)benzonitrile
CID 114048145
5-(3-cyanoanilino)-2-(3-fluoro-5-methylanilino)pyridine-3-carboxamide
CID 165177918
4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 115980818
3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80760475
3-[3-(aminomethyl)anilino]benzonitrile
CID 117027344
4-amino-N-(3-cyanophenyl)-2,6-dimethylbenzenesulfonamide
CID 79556049
3-(4-amino-5-chloro-2-methylanilino)benzonitrile
CID 113334167
2-(3-cyanoanilino)-N-(3,5-dimethylphenyl)acetamide
CID 26438593
3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine
CID 112647051
2-amino-5-(3-methylanilino)benzonitrile
CID 113323826

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-methylanilino)benzonitrile?
The IUPAC name of 3-(3-amino-5-methylanilino)benzonitrile (CID 112647049) is 3-(3-amino-5-methylanilino)benzonitrile.
What is the SMILES notation for 3-(3-amino-5-methylanilino)benzonitrile?
The canonical SMILES for 3-(3-amino-5-methylanilino)benzonitrile is Cc1cc(N)cc(Nc2cccc(C#N)c2)c1.
What is the InChIKey of 3-(3-amino-5-methylanilino)benzonitrile?
The InChIKey is VPVZNNXORKUXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c1-10-5-12(16)8-14(6-10)17-13-4-2-3-11(7-13)9-15/h2-8,17H,16H2,1H3.
What are the key properties of 3-(3-amino-5-methylanilino)benzonitrile?
3-(3-amino-5-methylanilino)benzonitrile has a molecular weight of 223.28 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-methylanilino)benzonitrile is sourced from PubChem (CID 112647049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).