N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine

C12H15N5O2 — CID 116650571

IUPACN-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCC(Nc1c([N+](=O)[O-])ncn1C)c1ccc(N)cc1
InChIInChI=1S/C12H15N5O2/c1-8(9-3-5-10(13)6-4-9)15-12-11(17(18)19)14-7-16(12)2/h3-8,15H,13H2,1-2H3
InChIKeyXDCRQSRWPLHWNC-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.08
Rot. Bonds4

About N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine

N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine (PubChem CID 116650571) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
PubChem CID116650571
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC NameN-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCC(Nc1c([N+](=O)[O-])ncn1C)c1ccc(N)cc1
InChIInChI=1S/C12H15N5O2/c1-8(9-3-5-10(13)6-4-9)15-12-11(17(18)19)14-7-16(12)2/h3-8,15H,13H2,1-2H3
InChIKeyXDCRQSRWPLHWNC-UHFFFAOYSA-N
XLogP2.08
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine
CID 34059052
N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 114382927
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
3-methyl-N-(5-methylhexan-2-yl)-5-nitroimidazol-4-amine
CID 47394899
N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine
CID 102771504
2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 65314028
3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine
CID 47392271
N-[1-(4-aminophenyl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 116650576
3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine
CID 63091921
2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine
CID 103554813
N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine
CID 65048443
N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine
CID 63120938

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine (CID 116650571) is N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine is CC(Nc1c([N+](=O)[O-])ncn1C)c1ccc(N)cc1.
What is the InChIKey of N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is XDCRQSRWPLHWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-8(9-3-5-10(13)6-4-9)15-12-11(17(18)19)14-7-16(12)2/h3-8,15H,13H2,1-2H3.
What are the key properties of N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine?
N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 261.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 116650571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).