2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol

C15H24N2O4 — CID 104695647

IUPAC2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol
SMILESCCOc1cccc(NCC(CC)(CC)CO)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O4/c1-4-15(5-2,11-18)10-16-12-8-7-9-13(21-6-3)14(12)17(19)20/h7-9,16,18H,4-6,10-11H2,1-3H3
InChIKeyQSAKUCSFDXAIPD-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.20
Rot. Bonds9

About 2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol

2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol (PubChem CID 104695647) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol
PubChem CID104695647
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol
SMILESCCOc1cccc(NCC(CC)(CC)CO)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O4/c1-4-15(5-2,11-18)10-16-12-8-7-9-13(21-6-3)14(12)17(19)20/h7-9,16,18H,4-6,10-11H2,1-3H3
InChIKeyQSAKUCSFDXAIPD-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-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol
CID 104695477
1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 104695638
3-(3-ethoxy-2-nitroanilino)pentan-1-ol
CID 104695527
3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol
CID 106350546
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
2-ethyl-2-[(2-methoxyanilino)methyl]butan-1-ol
CID 81410769
3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
CID 104695257
2-(3-ethoxy-2-nitroanilino)butanoic acid
CID 113392860
3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
CID 106403069
2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol
CID 133496156
2-[(2-amino-3-methoxyanilino)methyl]-2-ethylbutan-1-ol
CID 106251525
2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)anilino]methyl]butan-1-ol
CID 81400610

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol (CID 104695647) is 2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol is CCOc1cccc(NCC(CC)(CC)CO)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol?
The InChIKey is QSAKUCSFDXAIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-4-15(5-2,11-18)10-16-12-8-7-9-13(21-6-3)14(12)17(19)20/h7-9,16,18H,4-6,10-11H2,1-3H3.
What are the key properties of 2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol?
2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-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 2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 104695647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).