3-(2,4-dinitroanilino)-4-methylpentan-1-ol

C12H17N3O5 — CID 103696574

IUPAC3-(2,4-dinitroanilino)-4-methylpentan-1-ol
SMILESCC(C)C(CCO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-8(2)10(5-6-16)13-11-4-3-9(14(17)18)7-12(11)15(19)20/h3-4,7-8,10,13,16H,5-6H2,1-2H3
InChIKeyNSPKAMOFDBOLMZ-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.32
Rot. Bonds7

About 3-(2,4-dinitroanilino)-4-methylpentan-1-ol

3-(2,4-dinitroanilino)-4-methylpentan-1-ol (PubChem CID 103696574) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-(2,4-dinitroanilino)-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-(2,4-dinitroanilino)-4-methylpentan-1-ol
PubChem CID103696574
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name3-(2,4-dinitroanilino)-4-methylpentan-1-ol
SMILESCC(C)C(CCO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-8(2)10(5-6-16)13-11-4-3-9(14(17)18)7-12(11)15(19)20/h3-4,7-8,10,13,16H,5-6H2,1-2H3
InChIKeyNSPKAMOFDBOLMZ-UHFFFAOYSA-N
XLogP2.32
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol
CID 106348145
2-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-nitrobenzonitrile
CID 103696561
4-methyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 103703895
N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline
CID 115685841
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
CID 106350561
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol
CID 103696584
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol
CID 103696573
(2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol
CID 101258986

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitroanilino)-4-methylpentan-1-ol?
The IUPAC name of 3-(2,4-dinitroanilino)-4-methylpentan-1-ol (CID 103696574) is 3-(2,4-dinitroanilino)-4-methylpentan-1-ol.
What is the SMILES notation for 3-(2,4-dinitroanilino)-4-methylpentan-1-ol?
The canonical SMILES for 3-(2,4-dinitroanilino)-4-methylpentan-1-ol is CC(C)C(CCO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dinitroanilino)-4-methylpentan-1-ol?
The InChIKey is NSPKAMOFDBOLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-8(2)10(5-6-16)13-11-4-3-9(14(17)18)7-12(11)15(19)20/h3-4,7-8,10,13,16H,5-6H2,1-2H3.
What are the key properties of 3-(2,4-dinitroanilino)-4-methylpentan-1-ol?
3-(2,4-dinitroanilino)-4-methylpentan-1-ol has a molecular weight of 283.28 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitroanilino)-4-methylpentan-1-ol is sourced from PubChem (CID 103696574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).