2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile

C17H18N4O2 — CID 133385731

IUPAC2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile
SMILESCN(C)c1cccc(CN(C)c2ccc([N+](=O)[O-])cc2C#N)c1
InChIInChI=1S/C17H18N4O2/c1-19(2)15-6-4-5-13(9-15)12-20(3)17-8-7-16(21(22)23)10-14(17)11-18/h4-10H,12H2,1-3H3
InChIKeyARCDVOKEXSNYMB-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.17
Rot. Bonds5

About 2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile

2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile (PubChem CID 133385731) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile
PubChem CID133385731
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile
SMILESCN(C)c1cccc(CN(C)c2ccc([N+](=O)[O-])cc2C#N)c1
InChIInChI=1S/C17H18N4O2/c1-19(2)15-6-4-5-13(9-15)12-20(3)17-8-7-16(21(22)23)10-14(17)11-18/h4-10H,12H2,1-3H3
InChIKeyARCDVOKEXSNYMB-UHFFFAOYSA-N
XLogP3.17
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile
CID 9185653
N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline
CID 133385896
2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile
CID 9113305
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile
CID 9182523
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 3441318
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878
[2-[(3-fluorophenyl)methyl-methylamino]-5-nitrophenyl]methanol
CID 28963677
4-[[3-(dimethylamino)phenyl]methyl-methylamino]benzonitrile
CID 133385857
2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
CID 112754485
2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile
CID 9113148
2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline
CID 28964494

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile (CID 133385731) is 2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile is CN(C)c1cccc(CN(C)c2ccc([N+](=O)[O-])cc2C#N)c1.
What is the InChIKey of 2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile?
The InChIKey is ARCDVOKEXSNYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-19(2)15-6-4-5-13(9-15)12-20(3)17-8-7-16(21(22)23)10-14(17)11-18/h4-10H,12H2,1-3H3.
What are the key properties of 2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile?
2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile has a molecular weight of 310.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 133385731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).