4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol

C13H20N2O4 — CID 106254039

IUPAC4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol
SMILESCOCCC(C)(O)CNc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-10-6-11(8-12(7-10)15(17)18)14-9-13(2,16)4-5-19-3/h6-8,14,16H,4-5,9H2,1-3H3
InChIKeyOOVACPLCRWBRMC-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.10
Rot. Bonds7

About 4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol

4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol (PubChem CID 106254039) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol.

Molecular Properties

Compound Name4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol
PubChem CID106254039
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol
SMILESCOCCC(C)(O)CNc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-10-6-11(8-12(7-10)15(17)18)14-9-13(2,16)4-5-19-3/h6-8,14,16H,4-5,9H2,1-3H3
InChIKeyOOVACPLCRWBRMC-UHFFFAOYSA-N
XLogP2.10
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.10
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-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol
CID 106253883
2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol
CID 112649318
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol
CID 106290807
1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106253897
1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649258
methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate
CID 115981661
3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide
CID 103712108
1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
N-(2-methoxypropyl)-3-methyl-5-nitroaniline
CID 102699037
4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol
CID 106157996

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol?
The IUPAC name of 4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol (CID 106254039) is 4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol.
What is the SMILES notation for 4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol?
The canonical SMILES for 4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol is COCCC(C)(O)CNc1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol?
The InChIKey is OOVACPLCRWBRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-10-6-11(8-12(7-10)15(17)18)14-9-13(2,16)4-5-19-3/h6-8,14,16H,4-5,9H2,1-3H3.
What are the key properties of 4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol?
4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol has a molecular weight of 268.31 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol is sourced from PubChem (CID 106254039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).