N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline

C18H18N4O2 — CID 133324452

IUPACN-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline
SMILESCN(Cc1nccn1Cc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O2/c1-20(16-9-5-6-10-17(16)22(23)24)14-18-19-11-12-21(18)13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3
InChIKeyWBGYYPFQLVROGT-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.48
Rot. Bonds6

About N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline

N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline (PubChem CID 133324452) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline
PubChem CID133324452
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline
SMILESCN(Cc1nccn1Cc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O2/c1-20(16-9-5-6-10-17(16)22(23)24)14-18-19-11-12-21(18)13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3
InChIKeyWBGYYPFQLVROGT-UHFFFAOYSA-N
XLogP3.48
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(1-benzylimidazol-2-yl)methyl]-N,5-dimethylpyrimidin-2-amine
CID 133403457
2-(1-benzylimidazol-2-yl)-N,N-dimethylacetamide
CID 54563123
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 31921150
N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline
CID 133385896
N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048706
N-benzyl-N-methyl-2-nitropyridin-3-amine
CID 58577265
1-benzyl-2-methylimidazole
CID 158634472
N-methyl-2-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 47034320
(1-benzylimidazol-2-yl)methanamine;dihydrochloride
CID 13478012
N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62221100
3-(1-benzylimidazol-2-yl)propanal
CID 18349572
(3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one
CID 95902998

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline?
The IUPAC name of N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline (CID 133324452) is N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline is CN(Cc1nccn1Cc1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline?
The InChIKey is WBGYYPFQLVROGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-20(16-9-5-6-10-17(16)22(23)24)14-18-19-11-12-21(18)13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3.
What are the key properties of N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline?
N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline has a molecular weight of 322.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 133324452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).