5-(3-amino-2-nitroanilino)pentan-2-ol

C11H17N3O3 — CID 106138135

IUPAC5-(3-amino-2-nitroanilino)pentan-2-ol
SMILESCC(O)CCCNc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-8(15)4-3-7-13-10-6-2-5-9(12)11(10)14(16)17/h2,5-6,8,13,15H,3-4,7,12H2,1H3
InChIKeyGJRCETSGOSWHGB-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.75
Rot. Bonds6

About 5-(3-amino-2-nitroanilino)pentan-2-ol

5-(3-amino-2-nitroanilino)pentan-2-ol (PubChem CID 106138135) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 5-(3-amino-2-nitroanilino)pentan-2-ol.

Molecular Properties

Compound Name5-(3-amino-2-nitroanilino)pentan-2-ol
PubChem CID106138135
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name5-(3-amino-2-nitroanilino)pentan-2-ol
SMILESCC(O)CCCNc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-8(15)4-3-7-13-10-6-2-5-9(12)11(10)14(16)17/h2,5-6,8,13,15H,3-4,7,12H2,1H3
InChIKeyGJRCETSGOSWHGB-UHFFFAOYSA-N
XLogP1.75
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-amino-2-nitroanilino)pentan-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

5-(3-hydrazinyl-2-nitroanilino)pentan-2-ol
CID 106138710
5-[3-(methylamino)-2-nitroanilino]pentan-2-ol
CID 106138125
5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol
CID 106138170
3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
CID 80770797
3-hydrazinyl-N-(4-methylpentyl)-2-nitroaniline
CID 80914228
2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide
CID 80792422
2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
CID 21278587
1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107159557
3-[2-(3-amino-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83117237
3-hydrazinyl-N-(5-methylhexyl)-2-nitroaniline
CID 115327795
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80768379

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-nitroanilino)pentan-2-ol?
The IUPAC name of 5-(3-amino-2-nitroanilino)pentan-2-ol (CID 106138135) is 5-(3-amino-2-nitroanilino)pentan-2-ol.
What is the SMILES notation for 5-(3-amino-2-nitroanilino)pentan-2-ol?
The canonical SMILES for 5-(3-amino-2-nitroanilino)pentan-2-ol is CC(O)CCCNc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 5-(3-amino-2-nitroanilino)pentan-2-ol?
The InChIKey is GJRCETSGOSWHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(15)4-3-7-13-10-6-2-5-9(12)11(10)14(16)17/h2,5-6,8,13,15H,3-4,7,12H2,1H3.
What are the key properties of 5-(3-amino-2-nitroanilino)pentan-2-ol?
5-(3-amino-2-nitroanilino)pentan-2-ol has a molecular weight of 239.28 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2-nitroanilino)pentan-2-ol is sourced from PubChem (CID 106138135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).