2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine

C14H18N4O2 — CID 103554813

IUPAC2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine
SMILESCc1ccc(C(C)Nc2c([N+](=O)[O-])nc(C)n2C)cc1
InChIInChI=1S/C14H18N4O2/c1-9-5-7-12(8-6-9)10(2)15-13-14(18(19)20)16-11(3)17(13)4/h5-8,10,15H,1-4H3
InChIKeyYUTFWPVTVOXYFI-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.12
Rot. Bonds4

About 2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine

2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine (PubChem CID 103554813) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine
PubChem CID103554813
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine
SMILESCc1ccc(C(C)Nc2c([N+](=O)[O-])nc(C)n2C)cc1
InChIInChI=1S/C14H18N4O2/c1-9-5-7-12(8-6-9)10(2)15-13-14(18(19)20)16-11(3)17(13)4/h5-8,10,15H,1-4H3
InChIKeyYUTFWPVTVOXYFI-UHFFFAOYSA-N
XLogP3.12
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.12
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

N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
CID 103554808
2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine
CID 103554791
N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
CID 49428433
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 103696551
2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine
CID 114202644
2,3-dimethyl-5-nitro-N-pent-4-en-2-ylimidazol-4-amine
CID 103554894
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-3-methylbutan-2-ol
CID 103554912
N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine
CID 113243945
2,3-dimethyl-5-nitro-N-pyrrol-1-ylimidazol-4-amine
CID 103746170
N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 116650571
2,3-dimethyl-5-nitro-N-(1-thiophen-2-ylpropyl)imidazol-4-amine
CID 103554809
1-ethyl-3-methyl-N-[1-(4-methylphenyl)ethyl]-4-nitropyrazol-5-amine
CID 66011430

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine?
The IUPAC name of 2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine (CID 103554813) is 2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine is Cc1ccc(C(C)Nc2c([N+](=O)[O-])nc(C)n2C)cc1.
What is the InChIKey of 2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine?
The InChIKey is YUTFWPVTVOXYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-5-7-12(8-6-9)10(2)15-13-14(18(19)20)16-11(3)17(13)4/h5-8,10,15H,1-4H3.
What are the key properties of 2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine?
2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine has a molecular weight of 274.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 103554813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).