N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline

C13H16N4O2 — CID 66133434

IUPACN-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline
SMILESCCn1cncc1CNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H16N4O2/c1-3-16-9-14-7-12(16)8-15-11-4-5-13(17(18)19)10(2)6-11/h4-7,9,15H,3,8H2,1-2H3
InChIKeyWPLKAKDBLBRULU-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.73
Rot. Bonds5

About N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline

N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline (PubChem CID 66133434) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline
PubChem CID66133434
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline
SMILESCCn1cncc1CNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H16N4O2/c1-3-16-9-14-7-12(16)8-15-11-4-5-13(17(18)19)10(2)6-11/h4-7,9,15H,3,8H2,1-2H3
InChIKeyWPLKAKDBLBRULU-UHFFFAOYSA-N
XLogP2.73
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
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

3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66131177
N-[(3-ethylimidazol-4-yl)methyl]-3-iodo-4-methylaniline
CID 66134200
N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline
CID 66134402
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 54893664
2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline
CID 66135647
2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66135638
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383
N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 66135281
N-[(3-ethylimidazol-4-yl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 66135636
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline
CID 66135424

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline?
The IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline (CID 66133434) is N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline.
What is the SMILES notation for N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline?
The canonical SMILES for N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline is CCn1cncc1CNc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline?
The InChIKey is WPLKAKDBLBRULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-16-9-14-7-12(16)8-15-11-4-5-13(17(18)19)10(2)6-11/h4-7,9,15H,3,8H2,1-2H3.
What are the key properties of N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline?
N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline has a molecular weight of 260.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline is sourced from PubChem (CID 66133434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).