1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol

C12H18N2O4 — CID 80724443

IUPAC1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
SMILESCCC(C)(O)CNc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-4-12(2,15)8-13-9-5-10(14(16)17)7-11(6-9)18-3/h5-7,13,15H,4,8H2,1-3H3
InChIKeyXOSIRNTTZIPQDI-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.18
Rot. Bonds6

About 1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol

1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol (PubChem CID 80724443) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
PubChem CID80724443
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
SMILESCCC(C)(O)CNc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-4-12(2,15)8-13-9-5-10(14(16)17)7-11(6-9)18-3/h5-7,13,15H,4,8H2,1-3H3
InChIKeyXOSIRNTTZIPQDI-UHFFFAOYSA-N
XLogP2.18
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
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

1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol
CID 106290807
2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
CID 115430168
1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
CID 81154709
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol
CID 106253883
2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol
CID 107866172
N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
CID 80533576
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol?
The IUPAC name of 1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol (CID 80724443) is 1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol.
What is the SMILES notation for 1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol?
The canonical SMILES for 1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol is CCC(C)(O)CNc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol?
The InChIKey is XOSIRNTTZIPQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-12(2,15)8-13-9-5-10(14(16)17)7-11(6-9)18-3/h5-7,13,15H,4,8H2,1-3H3.
What are the key properties of 1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol?
1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol has a molecular weight of 254.29 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol is sourced from PubChem (CID 80724443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).