2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine

C12H14N4O2 — CID 24764108

IUPAC2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine
SMILESCc1ccc(-c2ncc(CCN)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-8-2-3-9(6-11(8)16(17)18)12-14-7-10(15-12)4-5-13/h2-3,6-7H,4-5,13H2,1H3,(H,14,15)
InChIKeyDDXHEQKAVSXWQT-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.79
Rot. Bonds4

About 2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine

2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine (PubChem CID 24764108) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine
PubChem CID24764108
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine
SMILESCc1ccc(-c2ncc(CCN)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-8-2-3-9(6-11(8)16(17)18)12-14-7-10(15-12)4-5-13/h2-3,6-7H,4-5,13H2,1H3,(H,14,15)
InChIKeyDDXHEQKAVSXWQT-UHFFFAOYSA-N
XLogP1.79
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.79
H-Bond Donors ≤ 52
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-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine
CID 82463622
2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid
CID 67095142
3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 62667234
6-(4-methyl-3-nitrophenyl)pyridine-3-carbaldehyde
CID 24730308
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine
CID 13011248
[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593843
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile
CID 130296755
[1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine
CID 84761562
N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine?
The IUPAC name of 2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine (CID 24764108) is 2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine.
What is the SMILES notation for 2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine?
The canonical SMILES for 2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine is Cc1ccc(-c2ncc(CCN)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine?
The InChIKey is DDXHEQKAVSXWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-2-3-9(6-11(8)16(17)18)12-14-7-10(15-12)4-5-13/h2-3,6-7H,4-5,13H2,1H3,(H,14,15).
What are the key properties of 2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine?
2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine has a molecular weight of 246.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine is sourced from PubChem (CID 24764108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).