3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile

C17H17N3O2 — CID 47055051

IUPAC3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile
SMILESCN(CCc1ccc([N+](=O)[O-])cc1)Cc1cccc(C#N)c1
InChIInChI=1S/C17H17N3O2/c1-19(13-16-4-2-3-15(11-16)12-18)10-9-14-5-7-17(8-6-14)20(21)22/h2-8,11H,9-10,13H2,1H3
InChIKeyCJRKONIDNNYVEX-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.14
Rot. Bonds6

About 3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile

3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile (PubChem CID 47055051) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile
PubChem CID47055051
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile
SMILESCN(CCc1ccc([N+](=O)[O-])cc1)Cc1cccc(C#N)c1
InChIInChI=1S/C17H17N3O2/c1-19(13-16-4-2-3-15(11-16)12-18)10-9-14-5-7-17(8-6-14)20(21)22/h2-8,11H,9-10,13H2,1H3
InChIKeyCJRKONIDNNYVEX-UHFFFAOYSA-N
XLogP3.14
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
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

3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile
CID 87013174
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile
CID 115980579
3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile
CID 61397706
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
CID 104563017
3-[4-(4-nitroanilino)butyl]benzonitrile
CID 57030778
5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
CID 62970029
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile (CID 47055051) is 3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile is CN(CCc1ccc([N+](=O)[O-])cc1)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile?
The InChIKey is CJRKONIDNNYVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-19(13-16-4-2-3-15(11-16)12-18)10-9-14-5-7-17(8-6-14)20(21)22/h2-8,11H,9-10,13H2,1H3.
What are the key properties of 3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile?
3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile has a molecular weight of 295.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 47055051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).