1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol

C15H24N2O4 — CID 106287569

IUPAC1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
SMILESCCOc1cc(NCC(O)C(CC)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-4-11(5-2)15(18)10-16-12-7-13(17(19)20)9-14(8-12)21-6-3/h7-9,11,15-16,18H,4-6,10H2,1-3H3
InChIKeyDMDSUGOIWKSOSI-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.20
Rot. Bonds9

About 1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol

1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol (PubChem CID 106287569) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol.

Molecular Properties

Compound Name1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
PubChem CID106287569
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
SMILESCCOc1cc(NCC(O)C(CC)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-4-11(5-2)15(18)10-16-12-7-13(17(19)20)9-14(8-12)21-6-3/h7-9,11,15-16,18H,4-6,10H2,1-3H3
InChIKeyDMDSUGOIWKSOSI-UHFFFAOYSA-N
XLogP3.20
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.20
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-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol
CID 80724266
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid
CID 80742748
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
CID 104828781
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid
CID 80738123
1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol
CID 106253883
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline
CID 103354034
3-(3-ethoxy-5-nitroanilino)butan-1-ol
CID 83186674

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol?
The IUPAC name of 1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol (CID 106287569) is 1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol.
What is the SMILES notation for 1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol?
The canonical SMILES for 1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol is CCOc1cc(NCC(O)C(CC)CC)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol?
The InChIKey is DMDSUGOIWKSOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-4-11(5-2)15(18)10-16-12-7-13(17(19)20)9-14(8-12)21-6-3/h7-9,11,15-16,18H,4-6,10H2,1-3H3.
What are the key properties of 1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol?
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol has a molecular weight of 296.37 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol is sourced from PubChem (CID 106287569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).