4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile

C16H15N3O2 — CID 115575504

IUPAC4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1ccc(C#N)cc1
InChIInChI=1S/C16H15N3O2/c1-11-7-12(2)16(19(20)21)8-15(11)18-10-14-5-3-13(9-17)4-6-14/h3-8,18H,10H2,1-2H3
InChIKeyDXDUVCMIBIYVMW-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.70
Rot. Bonds4

About 4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile

4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile (PubChem CID 115575504) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
PubChem CID115575504
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1ccc(C#N)cc1
InChIInChI=1S/C16H15N3O2/c1-11-7-12(2)16(19(20)21)8-15(11)18-10-14-5-3-13(9-17)4-6-14/h3-8,18H,10H2,1-2H3
InChIKeyDXDUVCMIBIYVMW-UHFFFAOYSA-N
XLogP3.70
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
CID 66101217
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 104757609
N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
CID 46483671
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911
3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile
CID 62099106
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
4-[(3-bromo-4-nitroanilino)methyl]benzonitrile
CID 82862348

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile?
The IUPAC name of 4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile (CID 115575504) is 4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile is Cc1cc(C)c([N+](=O)[O-])cc1NCc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile?
The InChIKey is DXDUVCMIBIYVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-7-12(2)16(19(20)21)8-15(11)18-10-14-5-3-13(9-17)4-6-14/h3-8,18H,10H2,1-2H3.
What are the key properties of 4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile?
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile has a molecular weight of 281.32 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile is sourced from PubChem (CID 115575504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).