1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol

C13H21N3O3 — CID 106284232

IUPAC1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H21N3O3/c1-3-9(4-2)13(17)8-15-12-6-5-10(16(18)19)7-11(12)14/h5-7,9,13,15,17H,3-4,8,14H2,1-2H3
InChIKeyAHTHHGXFKPJAGV-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.39
Rot. Bonds7

About 1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol

1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol (PubChem CID 106284232) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol.

Molecular Properties

Compound Name1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol
PubChem CID106284232
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H21N3O3/c1-3-9(4-2)13(17)8-15-12-6-5-10(16(18)19)7-11(12)14/h5-7,9,13,15,17H,3-4,8,14H2,1-2H3
InChIKeyAHTHHGXFKPJAGV-UHFFFAOYSA-N
XLogP2.39
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
CID 107151044
2-(2-amino-4-nitroanilino)-1-phenylethanol
CID 62508279
3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol
CID 103720934
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
4-amino-3-[(3-ethyl-2-hydroxypentyl)amino]benzenesulfonamide
CID 106284247
3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide
CID 62508465
3-ethyl-1-[1-(4-nitrophenyl)ethylamino]pentan-2-ol
CID 103783080
3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol
CID 107302325
1-(2-amino-5-fluoroanilino)-3-ethylpentan-2-ol
CID 106284328
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028
1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol
CID 103679852
1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
CID 106287733

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol?
The IUPAC name of 1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol (CID 106284232) is 1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol.
What is the SMILES notation for 1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol?
The canonical SMILES for 1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol is CCC(CC)C(O)CNc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol?
The InChIKey is AHTHHGXFKPJAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-9(4-2)13(17)8-15-12-6-5-10(16(18)19)7-11(12)14/h5-7,9,13,15,17H,3-4,8,14H2,1-2H3.
What are the key properties of 1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol?
1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol has a molecular weight of 267.33 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol is sourced from PubChem (CID 106284232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).