3-amino-4-(pyridin-4-ylamino)benzonitrile

C12H10N4 — CID 115127397

IUPAC3-amino-4-(pyridin-4-ylamino)benzonitrile
SMILESN#Cc1ccc(Nc2ccncc2)c(N)c1
InChIInChI=1S/C12H10N4/c13-8-9-1-2-12(11(14)7-9)16-10-3-5-15-6-4-10/h1-7H,14H2,(H,15,16)
InChIKeySJKYIAFWCDJJLW-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.28
Rot. Bonds2

About 3-amino-4-(pyridin-4-ylamino)benzonitrile

3-amino-4-(pyridin-4-ylamino)benzonitrile (PubChem CID 115127397) has the molecular formula C12H10N4 and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-amino-4-(pyridin-4-ylamino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(pyridin-4-ylamino)benzonitrile
PubChem CID115127397
Molecular FormulaC12H10N4
Molecular Weight210.24 g/mol
Exact Mass210.09
IUPAC Name3-amino-4-(pyridin-4-ylamino)benzonitrile
SMILESN#Cc1ccc(Nc2ccncc2)c(N)c1
InChIInChI=1S/C12H10N4/c13-8-9-1-2-12(11(14)7-9)16-10-3-5-15-6-4-10/h1-7H,14H2,(H,15,16)
InChIKeySJKYIAFWCDJJLW-UHFFFAOYSA-N
XLogP2.28
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-bromoanilino)benzonitrile
CID 43518114
N-[4-(2-amino-4-cyanoanilino)phenyl]acetamide
CID 82486997
4-chloro-1-N-pyridin-4-ylbenzene-1,2-diamine
CID 2815904
4-(2-amino-4-chloroanilino)benzonitrile
CID 29067290
3-amino-4-(4-chloro-2-methylanilino)benzonitrile
CID 82483242
3-amino-4-(2-methylanilino)benzonitrile
CID 43518137
3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
CID 65436660
N-(2-amino-4-cyanophenyl)-2-pyridin-4-ylethanesulfonamide
CID 78965166
3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile
CID 61229196
3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile
CID 115127368
3-amino-4-(2,6-difluoroanilino)benzonitrile
CID 43518142
3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103584481

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(pyridin-4-ylamino)benzonitrile?
The IUPAC name of 3-amino-4-(pyridin-4-ylamino)benzonitrile (CID 115127397) is 3-amino-4-(pyridin-4-ylamino)benzonitrile.
What is the SMILES notation for 3-amino-4-(pyridin-4-ylamino)benzonitrile?
The canonical SMILES for 3-amino-4-(pyridin-4-ylamino)benzonitrile is N#Cc1ccc(Nc2ccncc2)c(N)c1.
What is the InChIKey of 3-amino-4-(pyridin-4-ylamino)benzonitrile?
The InChIKey is SJKYIAFWCDJJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4/c13-8-9-1-2-12(11(14)7-9)16-10-3-5-15-6-4-10/h1-7H,14H2,(H,15,16).
What are the key properties of 3-amino-4-(pyridin-4-ylamino)benzonitrile?
3-amino-4-(pyridin-4-ylamino)benzonitrile has a molecular weight of 210.24 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(pyridin-4-ylamino)benzonitrile is sourced from PubChem (CID 115127397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).