1-(3-nitroanilino)-3-phenylpropan-2-ol

C15H16N2O3 — CID 166083166

IUPAC1-(3-nitroanilino)-3-phenylpropan-2-ol
SMILESO=[N+]([O-])c1cccc(NCC(O)Cc2ccccc2)c1
InChIInChI=1S/C15H16N2O3/c18-15(9-12-5-2-1-3-6-12)11-16-13-7-4-8-14(10-13)17(19)20/h1-8,10,15-16,18H,9,11H2
InChIKeyLKLLECZXLUCNKE-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.61
Rot. Bonds6

About 1-(3-nitroanilino)-3-phenylpropan-2-ol

1-(3-nitroanilino)-3-phenylpropan-2-ol (PubChem CID 166083166) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(3-nitroanilino)-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-(3-nitroanilino)-3-phenylpropan-2-ol
PubChem CID166083166
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-(3-nitroanilino)-3-phenylpropan-2-ol
SMILESO=[N+]([O-])c1cccc(NCC(O)Cc2ccccc2)c1
InChIInChI=1S/C15H16N2O3/c18-15(9-12-5-2-1-3-6-12)11-16-13-7-4-8-14(10-13)17(19)20/h1-8,10,15-16,18H,9,11H2
InChIKeyLKLLECZXLUCNKE-UHFFFAOYSA-N
XLogP2.61
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(3-nitroanilino)propan-2-ol
CID 43500225
2-[(2-hydroxy-3-phenylpropyl)amino]-5-nitrobenzenesulfonamide
CID 133300989
(2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol
CID 785940
3-methyl-2-[(3-nitroanilino)methyl]butanoic acid
CID 65226300
1-N-(3-nitrophenyl)butane-1,2-diamine
CID 63730793
1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea
CID 31772940
1-(5-amino-2-nitroanilino)-3-phenylpropan-2-ol
CID 54224879
1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol
CID 133300983
3-(3-nitroanilino)propanoic acid
CID 3428930
(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol
CID 96908585
2-(2-chloro-4-nitrophenyl)-N-(2-hydroxy-3-phenylpropyl)acetamide
CID 71917431
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitroanilino)-3-phenylpropan-2-ol?
The IUPAC name of 1-(3-nitroanilino)-3-phenylpropan-2-ol (CID 166083166) is 1-(3-nitroanilino)-3-phenylpropan-2-ol.
What is the SMILES notation for 1-(3-nitroanilino)-3-phenylpropan-2-ol?
The canonical SMILES for 1-(3-nitroanilino)-3-phenylpropan-2-ol is O=[N+]([O-])c1cccc(NCC(O)Cc2ccccc2)c1.
What is the InChIKey of 1-(3-nitroanilino)-3-phenylpropan-2-ol?
The InChIKey is LKLLECZXLUCNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-15(9-12-5-2-1-3-6-12)11-16-13-7-4-8-14(10-13)17(19)20/h1-8,10,15-16,18H,9,11H2.
What are the key properties of 1-(3-nitroanilino)-3-phenylpropan-2-ol?
1-(3-nitroanilino)-3-phenylpropan-2-ol has a molecular weight of 272.30 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitroanilino)-3-phenylpropan-2-ol is sourced from PubChem (CID 166083166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).