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

C12H19N3O3 — CID 106348145

IUPAC3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol
SMILESCC(C)C(CCO)Nc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C12H19N3O3/c1-8(2)11(5-6-16)14-12-4-3-9(15(17)18)7-10(12)13/h3-4,7-8,11,14,16H,5-6,13H2,1-2H3
InChIKeyPJAIILLRDLMMNE-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.00
Rot. Bonds6

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

3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol (PubChem CID 106348145) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol
PubChem CID106348145
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol
SMILESCC(C)C(CCO)Nc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C12H19N3O3/c1-8(2)11(5-6-16)14-12-4-3-9(15(17)18)7-10(12)13/h3-4,7-8,11,14,16H,5-6,13H2,1-2H3
InChIKeyPJAIILLRDLMMNE-UHFFFAOYSA-N
XLogP2.00
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.00
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'}

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Related Compounds

3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
2-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-nitrobenzonitrile
CID 103696561
1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine
CID 62508623
2-(2-amino-4-nitroanilino)-N-ethylpropanamide
CID 62508456
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
3-(2-amino-5-methoxyanilino)-4-methylpentan-1-ol
CID 114176709
2-(2-amino-4-nitroanilino)-N-ethyl-N-methylpropanamide
CID 103106754
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide
CID 103751033
2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 61472864
4-methyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 103703895

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol?
The IUPAC name of 3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol (CID 106348145) is 3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol.
What is the SMILES notation for 3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol?
The canonical SMILES for 3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol is CC(C)C(CCO)Nc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol?
The InChIKey is PJAIILLRDLMMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(2)11(5-6-16)14-12-4-3-9(15(17)18)7-10(12)13/h3-4,7-8,11,14,16H,5-6,13H2,1-2H3.
What are the key properties of 3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol?
3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol is sourced from PubChem (CID 106348145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).