4-amino-3-(N,2,4-trimethylanilino)benzonitrile

C16H17N3 — CID 104711826

IUPAC4-amino-3-(N,2,4-trimethylanilino)benzonitrile
SMILESCc1ccc(N(C)c2cc(C#N)ccc2N)c(C)c1
InChIInChI=1S/C16H17N3/c1-11-4-7-15(12(2)8-11)19(3)16-9-13(10-17)5-6-14(16)18/h4-9H,18H2,1-3H3
InChIKeyHEFPYNLVXHNMRO-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.53
Rot. Bonds2

About 4-amino-3-(N,2,4-trimethylanilino)benzonitrile

4-amino-3-(N,2,4-trimethylanilino)benzonitrile (PubChem CID 104711826) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-amino-3-(N,2,4-trimethylanilino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(N,2,4-trimethylanilino)benzonitrile
PubChem CID104711826
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name4-amino-3-(N,2,4-trimethylanilino)benzonitrile
SMILESCc1ccc(N(C)c2cc(C#N)ccc2N)c(C)c1
InChIInChI=1S/C16H17N3/c1-11-4-7-15(12(2)8-11)19(3)16-9-13(10-17)5-6-14(16)18/h4-9H,18H2,1-3H3
InChIKeyHEFPYNLVXHNMRO-UHFFFAOYSA-N
XLogP3.53
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(N,2,4-trimethylanilino)benzonitrile
CID 63511821
3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile
CID 115127414
4-methyl-2-(N,2,4-trimethylanilino)benzonitrile
CID 63511662
4-amino-3-(2-methoxy-N-methylanilino)benzonitrile
CID 104711821
1-N-(2,4-dimethylphenyl)-1-N,2-dimethylbenzene-1,4-diamine
CID 62003179
5-bromo-2-(N,2,4-trimethylanilino)benzonitrile
CID 114890621
4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 115127265
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
4-amino-3-[tert-butyl(methyl)amino]benzonitrile
CID 115127229
4-amino-3-methylbenzonitrile
CID 7010316
4-amino-3-(2,5-dimethylphenoxy)benzonitrile
CID 113444292
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile
CID 102665445

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(N,2,4-trimethylanilino)benzonitrile?
The IUPAC name of 4-amino-3-(N,2,4-trimethylanilino)benzonitrile (CID 104711826) is 4-amino-3-(N,2,4-trimethylanilino)benzonitrile.
What is the SMILES notation for 4-amino-3-(N,2,4-trimethylanilino)benzonitrile?
The canonical SMILES for 4-amino-3-(N,2,4-trimethylanilino)benzonitrile is Cc1ccc(N(C)c2cc(C#N)ccc2N)c(C)c1.
What is the InChIKey of 4-amino-3-(N,2,4-trimethylanilino)benzonitrile?
The InChIKey is HEFPYNLVXHNMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-11-4-7-15(12(2)8-11)19(3)16-9-13(10-17)5-6-14(16)18/h4-9H,18H2,1-3H3.
What are the key properties of 4-amino-3-(N,2,4-trimethylanilino)benzonitrile?
4-amino-3-(N,2,4-trimethylanilino)benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(N,2,4-trimethylanilino)benzonitrile is sourced from PubChem (CID 104711826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).