1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol

C17H20N2O4 — CID 3409707

IUPAC1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
SMILESCC(NCC(O)COc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H20N2O4/c1-13(14-7-3-2-4-8-14)18-11-15(20)12-23-17-10-6-5-9-16(17)19(21)22/h2-10,13,15,18,20H,11-12H2,1H3
InChIKeyORQAQFGKAGHHCD-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.69
Rot. Bonds8

About 1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol

1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol (PubChem CID 3409707) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
PubChem CID3409707
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
SMILESCC(NCC(O)COc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H20N2O4/c1-13(14-7-3-2-4-8-14)18-11-15(20)12-23-17-10-6-5-9-16(17)19(21)22/h2-10,13,15,18,20H,11-12H2,1H3
InChIKeyORQAQFGKAGHHCD-UHFFFAOYSA-N
XLogP2.69
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.69
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-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride
CID 21237866
1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol
CID 87957137
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
1-methoxy-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78953875
(2R)-1-(2,5-dimethylphenoxy)-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 7024944
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
N-[4-[(2S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propoxy]phenyl]acetamide
CID 40616157
N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide
CID 13030882
(2S)-1-(4-methoxyphenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 7025078
1-(2-chlorophenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol
CID 112768285

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol?
The IUPAC name of 1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol (CID 3409707) is 1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol.
What is the SMILES notation for 1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol?
The canonical SMILES for 1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol is CC(NCC(O)COc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol?
The InChIKey is ORQAQFGKAGHHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-13(14-7-3-2-4-8-14)18-11-15(20)12-23-17-10-6-5-9-16(17)19(21)22/h2-10,13,15,18,20H,11-12H2,1H3.
What are the key properties of 1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol?
1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol has a molecular weight of 316.36 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol is sourced from PubChem (CID 3409707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).