3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol

C14H22N2O3 — CID 103720934

IUPAC3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol
SMILESCCC(CC)C(O)CNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-4-11(5-2)14(17)9-15-12-7-6-10(3)8-13(12)16(18)19/h6-8,11,14-15,17H,4-5,9H2,1-3H3
InChIKeyXQJSUXMLWFFHET-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.11
Rot. Bonds7

About 3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol

3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol (PubChem CID 103720934) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol.

Molecular Properties

Compound Name3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol
PubChem CID103720934
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol
SMILESCCC(CC)C(O)CNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-4-11(5-2)14(17)9-15-12-7-6-10(3)8-13(12)16(18)19/h6-8,11,14-15,17H,4-5,9H2,1-3H3
InChIKeyXQJSUXMLWFFHET-UHFFFAOYSA-N
XLogP3.11
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
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CID 106287733
3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol
CID 107302325
1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol
CID 106284232
4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline
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2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
CID 106287193
N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline
CID 115671735
N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
CID 103846631
4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
CID 62994736
4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
CID 115763646

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol?
The IUPAC name of 3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol (CID 103720934) is 3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol.
What is the SMILES notation for 3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol?
The canonical SMILES for 3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol is CCC(CC)C(O)CNc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol?
The InChIKey is XQJSUXMLWFFHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-11(5-2)14(17)9-15-12-7-6-10(3)8-13(12)16(18)19/h6-8,11,14-15,17H,4-5,9H2,1-3H3.
What are the key properties of 3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol?
3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol has a molecular weight of 266.34 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol is sourced from PubChem (CID 103720934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).