N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine

C12H15N5O2 — CID 63120938

IUPACN'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine
SMILESCn1cnc([N+](=O)[O-])c1NCC(N)c1ccccc1
InChIInChI=1S/C12H15N5O2/c1-16-8-15-12(17(18)19)11(16)14-7-10(13)9-5-3-2-4-6-9/h2-6,8,10,14H,7,13H2,1H3
InChIKeyJJBVVRGSMWBVOE-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.44
Rot. Bonds5

About N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine

N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine (PubChem CID 63120938) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine
PubChem CID63120938
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC NameN'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine
SMILESCn1cnc([N+](=O)[O-])c1NCC(N)c1ccccc1
InChIInChI=1S/C12H15N5O2/c1-16-8-15-12(17(18)19)11(16)14-7-10(13)9-5-3-2-4-6-9/h2-6,8,10,14H,7,13H2,1H3
InChIKeyJJBVVRGSMWBVOE-UHFFFAOYSA-N
XLogP1.44
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine
CID 36724460
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
CID 115303046
3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 2837298
3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine
CID 47281852
N-(2-cyclopropylpropyl)-3-methyl-5-nitroimidazol-4-amine
CID 115591461
N-[2-(2-fluorophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 18095737
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine
CID 18095511
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
CID 63120270
N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 116650571
(2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide
CID 95333169
N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide
CID 36790213

Frequently Asked Questions

What is the IUPAC name of N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine?
The IUPAC name of N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine (CID 63120938) is N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine.
What is the SMILES notation for N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine?
The canonical SMILES for N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine is Cn1cnc([N+](=O)[O-])c1NCC(N)c1ccccc1.
What is the InChIKey of N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine?
The InChIKey is JJBVVRGSMWBVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-16-8-15-12(17(18)19)11(16)14-7-10(13)9-5-3-2-4-6-9/h2-6,8,10,14H,7,13H2,1H3.
What are the key properties of N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine?
N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine has a molecular weight of 261.29 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine is sourced from PubChem (CID 63120938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).