3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile

C17H19N3 — CID 115127368

IUPAC3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile
SMILESCc1cc(C)c(C)c(Nc2ccc(C#N)cc2N)c1C
InChIInChI=1S/C17H19N3/c1-10-7-11(2)13(4)17(12(10)3)20-16-6-5-14(9-18)8-15(16)19/h5-8,20H,19H2,1-4H3
InChIKeyMFMZLJBGHRYNRS-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.12
Rot. Bonds2

About 3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile

3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile (PubChem CID 115127368) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile
PubChem CID115127368
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile
SMILESCc1cc(C)c(C)c(Nc2ccc(C#N)cc2N)c1C
InChIInChI=1S/C17H19N3/c1-10-7-11(2)13(4)17(12(10)3)20-16-6-5-14(9-18)8-15(16)19/h5-8,20H,19H2,1-4H3
InChIKeyMFMZLJBGHRYNRS-UHFFFAOYSA-N
XLogP4.12
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.12
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
3-amino-4-(4-chloro-2-methylanilino)benzonitrile
CID 82483242
3-amino-4-(2,6-difluoroanilino)benzonitrile
CID 43518142
3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103584481
4-amino-3-methylbenzonitrile
CID 7010316
3-amino-4-methylbenzonitrile;ethane
CID 145234513
3-amino-4-(pyridin-4-ylamino)benzonitrile
CID 115127397
3-amino-4-(4-bromoanilino)benzonitrile
CID 43518114
N-[4-(2-amino-4-cyanoanilino)phenyl]acetamide
CID 82486997
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466
4-(2-amino-4-methylanilino)-3-methoxybenzonitrile
CID 104847906
3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
CID 65436660

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile?
The IUPAC name of 3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile (CID 115127368) is 3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile.
What is the SMILES notation for 3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile?
The canonical SMILES for 3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile is Cc1cc(C)c(C)c(Nc2ccc(C#N)cc2N)c1C.
What is the InChIKey of 3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile?
The InChIKey is MFMZLJBGHRYNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-10-7-11(2)13(4)17(12(10)3)20-16-6-5-14(9-18)8-15(16)19/h5-8,20H,19H2,1-4H3.
What are the key properties of 3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile?
3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile has a molecular weight of 265.36 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile is sourced from PubChem (CID 115127368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).