3-amino-4-(4-chloro-2-methylanilino)benzonitrile

C14H12ClN3 — CID 82483242

IUPAC3-amino-4-(4-chloro-2-methylanilino)benzonitrile
SMILESCc1cc(Cl)ccc1Nc1ccc(C#N)cc1N
InChIInChI=1S/C14H12ClN3/c1-9-6-11(15)3-5-13(9)18-14-4-2-10(8-16)7-12(14)17/h2-7,18H,17H2,1H3
InChIKeyUXWVCUNOQUPSTN-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.85
Rot. Bonds2

About 3-amino-4-(4-chloro-2-methylanilino)benzonitrile

3-amino-4-(4-chloro-2-methylanilino)benzonitrile (PubChem CID 82483242) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-amino-4-(4-chloro-2-methylanilino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(4-chloro-2-methylanilino)benzonitrile
PubChem CID82483242
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name3-amino-4-(4-chloro-2-methylanilino)benzonitrile
SMILESCc1cc(Cl)ccc1Nc1ccc(C#N)cc1N
InChIInChI=1S/C14H12ClN3/c1-9-6-11(15)3-5-13(9)18-14-4-2-10(8-16)7-12(14)17/h2-7,18H,17H2,1H3
InChIKeyUXWVCUNOQUPSTN-UHFFFAOYSA-N
XLogP3.85
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.85
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-amino-4-(2-methylanilino)benzonitrile
CID 43518137
4-(2-amino-4-chloroanilino)benzonitrile
CID 29067290
3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103584481
3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile
CID 115127368
3-amino-4-(pyridin-4-ylamino)benzonitrile
CID 115127397
1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 29066657
4-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067539
2-(4-amino-2-methylanilino)-4-chlorobenzonitrile
CID 64914595
3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile
CID 113315838
4-(2,5-difluoroanilino)-3-methylbenzonitrile
CID 54934561
3-amino-4-(4-bromoanilino)benzonitrile
CID 43518114
4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile
CID 107806975

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-chloro-2-methylanilino)benzonitrile?
The IUPAC name of 3-amino-4-(4-chloro-2-methylanilino)benzonitrile (CID 82483242) is 3-amino-4-(4-chloro-2-methylanilino)benzonitrile.
What is the SMILES notation for 3-amino-4-(4-chloro-2-methylanilino)benzonitrile?
The canonical SMILES for 3-amino-4-(4-chloro-2-methylanilino)benzonitrile is Cc1cc(Cl)ccc1Nc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-(4-chloro-2-methylanilino)benzonitrile?
The InChIKey is UXWVCUNOQUPSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c1-9-6-11(15)3-5-13(9)18-14-4-2-10(8-16)7-12(14)17/h2-7,18H,17H2,1H3.
What are the key properties of 3-amino-4-(4-chloro-2-methylanilino)benzonitrile?
3-amino-4-(4-chloro-2-methylanilino)benzonitrile has a molecular weight of 257.72 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-chloro-2-methylanilino)benzonitrile is sourced from PubChem (CID 82483242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).