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

C14H13N3 — CID 113323826

IUPAC2-amino-5-(3-methylanilino)benzonitrile
SMILESCc1cccc(Nc2ccc(N)c(C#N)c2)c1
InChIInChI=1S/C14H13N3/c1-10-3-2-4-12(7-10)17-13-5-6-14(16)11(8-13)9-15/h2-8,17H,16H2,1H3
InChIKeyYFTQNHYQSCDPDJ-UHFFFAOYSA-N
MW223.28 g/mol
LogP3.19
Rot. Bonds2

About 2-amino-5-(3-methylanilino)benzonitrile

2-amino-5-(3-methylanilino)benzonitrile (PubChem CID 113323826) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-amino-5-(3-methylanilino)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(3-methylanilino)benzonitrile
PubChem CID113323826
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name2-amino-5-(3-methylanilino)benzonitrile
SMILESCc1cccc(Nc2ccc(N)c(C#N)c2)c1
InChIInChI=1S/C14H13N3/c1-10-3-2-4-12(7-10)17-13-5-6-14(16)11(8-13)9-15/h2-8,17H,16H2,1H3
InChIKeyYFTQNHYQSCDPDJ-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

2-amino-5-(4-amino-3-cyanoanilino)benzonitrile
CID 162352092
2-amino-5-(2-methylanilino)benzonitrile
CID 113323831
2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile
CID 115499574
2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
CID 115499569
4-N-(3-methylphenyl)benzene-1,4-diamine
CID 4764078
2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile
CID 82857794
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
2-amino-5-(3-methylanilino)benzamide
CID 61307453
2-amino-5-(2,3-dihydro-1H-inden-5-ylamino)benzonitrile
CID 115499036
2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile
CID 107571548
2-amino-5-[2-(dimethylamino)anilino]benzonitrile
CID 106759433
2-amino-5-(propan-2-ylamino)benzonitrile
CID 115498951

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-methylanilino)benzonitrile?
The IUPAC name of 2-amino-5-(3-methylanilino)benzonitrile (CID 113323826) is 2-amino-5-(3-methylanilino)benzonitrile.
What is the SMILES notation for 2-amino-5-(3-methylanilino)benzonitrile?
The canonical SMILES for 2-amino-5-(3-methylanilino)benzonitrile is Cc1cccc(Nc2ccc(N)c(C#N)c2)c1.
What is the InChIKey of 2-amino-5-(3-methylanilino)benzonitrile?
The InChIKey is YFTQNHYQSCDPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c1-10-3-2-4-12(7-10)17-13-5-6-14(16)11(8-13)9-15/h2-8,17H,16H2,1H3.
What are the key properties of 2-amino-5-(3-methylanilino)benzonitrile?
2-amino-5-(3-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 2-amino-5-(3-methylanilino)benzonitrile is sourced from PubChem (CID 113323826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).