(2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol

C21H19N3O5 — CID 100986613

IUPAC(2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19N3O5/c1-15(22-19-13-12-18(23(26)27)14-20(19)24(28)29)21(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,22,25H,1H3/t15-/m0/s1
InChIKeyQZCKKOVZAZKCOK-HNNXBMFYSA-N
MW393.40 g/mol
LogP4.24
Rot. Bonds7

About (2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol

(2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol (PubChem CID 100986613) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol
PubChem CID100986613
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19N3O5/c1-15(22-19-13-12-18(23(26)27)14-20(19)24(28)29)21(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,22,25H,1H3/t15-/m0/s1
InChIKeyQZCKKOVZAZKCOK-HNNXBMFYSA-N
XLogP4.24
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.24
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

N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline
CID 115685841
3-(2,4-dinitroanilino)-1-phenylbutan-2-ol
CID 133400322
(2R)-2-(2,4-dinitroanilino)-N-methyl-2-phenylacetamide
CID 51984141
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
benzene;(2,4-dinitrophenyl)hydrazine
CID 159646359
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
(2,4-dinitrophenyl)carbamic acid
CID 154114547

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol?
The IUPAC name of (2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol (CID 100986613) is (2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol.
What is the SMILES notation for (2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol?
The canonical SMILES for (2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol is C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol?
The InChIKey is QZCKKOVZAZKCOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-15(22-19-13-12-18(23(26)27)14-20(19)24(28)29)21(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,22,25H,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol?
(2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol has a molecular weight of 393.40 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol is sourced from PubChem (CID 100986613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).