3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine

C12H22N4O2 — CID 47392271

IUPAC3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine
SMILESCC(C)CCCC(C)Nc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C12H22N4O2/c1-9(2)6-5-7-10(3)14-12-11(16(17)18)13-8-15(12)4/h8-10,14H,5-7H2,1-4H3
InChIKeyVHRPJWBNOJPAQK-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.95
Rot. Bonds7

About 3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine

3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine (PubChem CID 47392271) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine
PubChem CID47392271
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine
SMILESCC(C)CCCC(C)Nc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C12H22N4O2/c1-9(2)6-5-7-10(3)14-12-11(16(17)18)13-8-15(12)4/h8-10,14H,5-7H2,1-4H3
InChIKeyVHRPJWBNOJPAQK-UHFFFAOYSA-N
XLogP2.95
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.95
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-N-(5-methylhexan-2-yl)-5-nitroimidazol-4-amine
CID 47394899
5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
CID 82844902
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 65314028
3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine
CID 66016186
N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 114382927
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
CID 115303046
N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine
CID 106231526
N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine
CID 65048443
3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029851
N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 116650571
4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 62478995

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine (CID 47392271) is 3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine is CC(C)CCCC(C)Nc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine?
The InChIKey is VHRPJWBNOJPAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9(2)6-5-7-10(3)14-12-11(16(17)18)13-8-15(12)4/h8-10,14H,5-7H2,1-4H3.
What are the key properties of 3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine?
3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine has a molecular weight of 254.33 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine is sourced from PubChem (CID 47392271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).