N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline

C16H19N3O2 — CID 133385896

IUPACN-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline
SMILESCN(C)c1cccc(CN(C)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-17(2)14-8-6-7-13(11-14)12-18(3)15-9-4-5-10-16(15)19(20)21/h4-11H,12H2,1-3H3
InChIKeyLQHIBSUMUAVKRM-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.30
Rot. Bonds5

About N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline

N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline (PubChem CID 133385896) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline
PubChem CID133385896
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline
SMILESCN(C)c1cccc(CN(C)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-17(2)14-8-6-7-13(11-14)12-18(3)15-9-4-5-10-16(15)19(20)21/h4-11H,12H2,1-3H3
InChIKeyLQHIBSUMUAVKRM-UHFFFAOYSA-N
XLogP3.30
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.30
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

N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline
CID 133385941
2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 133385731
N,N-dimethyl-3-[(N-methylanilino)methyl]aniline
CID 99811191
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 31921150
N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline
CID 133385906
N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine
CID 133279684
N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline
CID 133324452
4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 63462026
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 9182584
N-(2-nitrophenyl)-N-[(3-nitrophenyl)methyl]acetamide
CID 165345947

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline?
The IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline (CID 133385896) is N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline is CN(C)c1cccc(CN(C)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline?
The InChIKey is LQHIBSUMUAVKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-17(2)14-8-6-7-13(11-14)12-18(3)15-9-4-5-10-16(15)19(20)21/h4-11H,12H2,1-3H3.
What are the key properties of N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline?
N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline has a molecular weight of 285.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 133385896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).