1-anilino-3-(4-nitrophenoxy)propan-2-ol

C15H16N2O4 — CID 2883975

IUPAC1-anilino-3-(4-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)CNc2ccccc2)cc1
InChIInChI=1S/C15H16N2O4/c18-14(10-16-12-4-2-1-3-5-12)11-21-15-8-6-13(7-9-15)17(19)20/h1-9,14,16,18H,10-11H2
InChIKeyZHSMCWBQWSHBJI-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.45
Rot. Bonds7

About 1-anilino-3-(4-nitrophenoxy)propan-2-ol

1-anilino-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 2883975) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-anilino-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-anilino-3-(4-nitrophenoxy)propan-2-ol
PubChem CID2883975
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name1-anilino-3-(4-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)CNc2ccccc2)cc1
InChIInChI=1S/C15H16N2O4/c18-14(10-16-12-4-2-1-3-5-12)11-21-15-8-6-13(7-9-15)17(19)20/h1-9,14,16,18H,10-11H2
InChIKeyZHSMCWBQWSHBJI-UHFFFAOYSA-N
XLogP2.45
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
1-anilino-3-(4-methoxyphenoxy)propan-2-ol
CID 45153561
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482
1-(2-nitroanilino)-3-phenoxypropan-2-ol
CID 23996910
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
(2S)-2-amino-N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-phenylpropanamide
CID 22805898
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
N-[10-(4-nitrophenoxy)decyl]aniline
CID 15706921
(2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol
CID 785940

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-anilino-3-(4-nitrophenoxy)propan-2-ol (CID 2883975) is 1-anilino-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-anilino-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-anilino-3-(4-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1ccc(OCC(O)CNc2ccccc2)cc1.
What is the InChIKey of 1-anilino-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is ZHSMCWBQWSHBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-14(10-16-12-4-2-1-3-5-12)11-21-15-8-6-13(7-9-15)17(19)20/h1-9,14,16,18H,10-11H2.
What are the key properties of 1-anilino-3-(4-nitrophenoxy)propan-2-ol?
1-anilino-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 288.30 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 2883975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).