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

C13H20N2O5 — CID 106254031

IUPAC4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNc1cccc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5/c1-13(16,7-8-19-2)9-14-10-5-4-6-11(20-3)12(10)15(17)18/h4-6,14,16H,7-9H2,1-3H3
InChIKeyLDTVMLLQDJDECE-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.80
Rot. Bonds8

About 4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol

4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol (PubChem CID 106254031) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol
PubChem CID106254031
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNc1cccc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5/c1-13(16,7-8-19-2)9-14-10-5-4-6-11(20-3)12(10)15(17)18/h4-6,14,16H,7-9H2,1-3H3
InChIKeyLDTVMLLQDJDECE-UHFFFAOYSA-N
XLogP1.80
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.80
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

1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol
CID 104695477
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 104695638
3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809331
1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol
CID 104917652
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164
N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 103081344
1-(3-amino-2-methylanilino)-4-methoxy-2-methylbutan-2-ol
CID 106250587
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile
CID 106253939
2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide
CID 106337686
N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 104917558
N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
CID 106012968

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol?
The IUPAC name of 4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol (CID 106254031) is 4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol.
What is the SMILES notation for 4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol?
The canonical SMILES for 4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol is COCCC(C)(O)CNc1cccc(OC)c1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol?
The InChIKey is LDTVMLLQDJDECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-13(16,7-8-19-2)9-14-10-5-4-6-11(20-3)12(10)15(17)18/h4-6,14,16H,7-9H2,1-3H3.
What are the key properties of 4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol?
4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol has a molecular weight of 284.31 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol is sourced from PubChem (CID 106254031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).