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

C16H17N3O5 — CID 133400322

IUPAC3-(2,4-dinitroanilino)-1-phenylbutan-2-ol
SMILESCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)Cc1ccccc1
InChIInChI=1S/C16H17N3O5/c1-11(16(20)9-12-5-3-2-4-6-12)17-14-8-7-13(18(21)22)10-15(14)19(23)24/h2-8,10-11,16-17,20H,9H2,1H3
InChIKeyFGAYTNTUAQCIGG-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.91
Rot. Bonds7

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

3-(2,4-dinitroanilino)-1-phenylbutan-2-ol (PubChem CID 133400322) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-(2,4-dinitroanilino)-1-phenylbutan-2-ol.

Molecular Properties

Compound Name3-(2,4-dinitroanilino)-1-phenylbutan-2-ol
PubChem CID133400322
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name3-(2,4-dinitroanilino)-1-phenylbutan-2-ol
SMILESCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)Cc1ccccc1
InChIInChI=1S/C16H17N3O5/c1-11(16(20)9-12-5-3-2-4-6-12)17-14-8-7-13(18(21)22)10-15(14)19(23)24/h2-8,10-11,16-17,20H,9H2,1H3
InChIKeyFGAYTNTUAQCIGG-UHFFFAOYSA-N
XLogP2.91
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.91
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-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol
CID 133400193
(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
(2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol
CID 100986613
methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 3697302
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid
CID 170439782
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol
CID 6045361
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol
CID 133400183
2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline
CID 5385748
(2R)-2-(2,4-dinitroanilino)-N-methyl-2-phenylacetamide
CID 51984141

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitroanilino)-1-phenylbutan-2-ol?
The IUPAC name of 3-(2,4-dinitroanilino)-1-phenylbutan-2-ol (CID 133400322) is 3-(2,4-dinitroanilino)-1-phenylbutan-2-ol.
What is the SMILES notation for 3-(2,4-dinitroanilino)-1-phenylbutan-2-ol?
The canonical SMILES for 3-(2,4-dinitroanilino)-1-phenylbutan-2-ol is CC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)Cc1ccccc1.
What is the InChIKey of 3-(2,4-dinitroanilino)-1-phenylbutan-2-ol?
The InChIKey is FGAYTNTUAQCIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-11(16(20)9-12-5-3-2-4-6-12)17-14-8-7-13(18(21)22)10-15(14)19(23)24/h2-8,10-11,16-17,20H,9H2,1H3.
What are the key properties of 3-(2,4-dinitroanilino)-1-phenylbutan-2-ol?
3-(2,4-dinitroanilino)-1-phenylbutan-2-ol has a molecular weight of 331.33 g/mol, XLogP of 2.91, 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)-1-phenylbutan-2-ol is sourced from PubChem (CID 133400322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).