1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol

C13H20N2O4 — CID 133437767

IUPAC1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)CNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-13(2,3)12(17)7-14-10-6-9(8-16)4-5-11(10)15(18)19/h4-6,12,14,16-17H,7-8H2,1-3H3
InChIKeyQSDRHVIRMYMTKY-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.91
Rot. Bonds5

About 1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol

1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol (PubChem CID 133437767) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol
PubChem CID133437767
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)CNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-13(2,3)12(17)7-14-10-6-9(8-16)4-5-11(10)15(18)19/h4-6,12,14,16-17H,7-8H2,1-3H3
InChIKeyQSDRHVIRMYMTKY-UHFFFAOYSA-N
XLogP1.91
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.91
H-Bond Donors ≤ 53
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-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
CID 133438235
3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide
CID 133438503
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol
CID 133438314
1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol
CID 133437952
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
[3-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-4-nitrophenyl]methanol
CID 133491614
[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol
CID 133437876
2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide
CID 133438838
[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol
CID 133438137
[3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol
CID 133437637

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol (CID 133437767) is 1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)CNc1cc(CO)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol?
The InChIKey is QSDRHVIRMYMTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,3)12(17)7-14-10-6-9(8-16)4-5-11(10)15(18)19/h4-6,12,14,16-17H,7-8H2,1-3H3.
What are the key properties of 1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol?
1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol has a molecular weight of 268.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 133437767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).