1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol

C14H22N2O5 — CID 106253883

IUPAC1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol
SMILESCCOc1cc(NCC(C)(O)CCOC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O5/c1-4-21-13-8-11(7-12(9-13)16(18)19)15-10-14(2,17)5-6-20-3/h7-9,15,17H,4-6,10H2,1-3H3
InChIKeyDEYMSGYMUGVZOJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.19
Rot. Bonds9

About 1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol

1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol (PubChem CID 106253883) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol
PubChem CID106253883
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol
SMILESCCOc1cc(NCC(C)(O)CCOC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O5/c1-4-21-13-8-11(7-12(9-13)16(18)19)15-10-14(2,17)5-6-20-3/h7-9,15,17H,4-6,10H2,1-3H3
InChIKeyDEYMSGYMUGVZOJ-UHFFFAOYSA-N
XLogP2.19
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.19
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

4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol
CID 106254039
1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol
CID 106290807
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
CID 106287569
2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide
CID 80724693
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
CID 104828781
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol (CID 106253883) is 1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol is CCOc1cc(NCC(C)(O)CCOC)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol?
The InChIKey is DEYMSGYMUGVZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-4-21-13-8-11(7-12(9-13)16(18)19)15-10-14(2,17)5-6-20-3/h7-9,15,17H,4-6,10H2,1-3H3.
What are the key properties of 1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol?
1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol has a molecular weight of 298.34 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 106253883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).