3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol

C12H22N4O3 — CID 103705201

IUPAC3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1c([N+](=O)[O-])nc(C)n1C
InChIInChI=1S/C12H22N4O3/c1-4-5-10(6-7-17)8-13-11-12(16(18)19)14-9(2)15(11)3/h10,13,17H,4-8H2,1-3H3
InChIKeyCBGSMPQGVWPOHQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.85
Rot. Bonds8

About 3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol

3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol (PubChem CID 103705201) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol
PubChem CID103705201
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1c([N+](=O)[O-])nc(C)n1C
InChIInChI=1S/C12H22N4O3/c1-4-5-10(6-7-17)8-13-11-12(16(18)19)14-9(2)15(11)3/h10,13,17H,4-8H2,1-3H3
InChIKeyCBGSMPQGVWPOHQ-UHFFFAOYSA-N
XLogP1.85
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.85
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-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid
CID 103554595
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate
CID 7200415
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 103696551
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
CID 106115637
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-3-methylbutan-2-ol
CID 103554912
3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
CID 103730038
3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]oxolan-3-ol
CID 103847711
2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine
CID 103554789
2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883744
2,3-dimethyl-5-nitro-N-pyrrol-1-ylimidazol-4-amine
CID 103746170
3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol
CID 81138189
3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol
CID 106118614

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol?
The IUPAC name of 3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol (CID 103705201) is 3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol.
What is the SMILES notation for 3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol?
The canonical SMILES for 3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol is CCCC(CCO)CNc1c([N+](=O)[O-])nc(C)n1C.
What is the InChIKey of 3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol?
The InChIKey is CBGSMPQGVWPOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-4-5-10(6-7-17)8-13-11-12(16(18)19)14-9(2)15(11)3/h10,13,17H,4-8H2,1-3H3.
What are the key properties of 3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol?
3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol has a molecular weight of 270.33 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol is sourced from PubChem (CID 103705201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).