1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol

C18H20N2O4 — CID 3763167

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)CN2CCCc3ccccc32)cc1
InChIInChI=1S/C18H20N2O4/c21-16(13-24-17-9-7-15(8-10-17)20(22)23)12-19-11-3-5-14-4-1-2-6-18(14)19/h1-2,4,6-10,16,21H,3,5,11-13H2
InChIKeyFZVBLKINHAUHHY-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.79
Rot. Bonds6

About 1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol

1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 3763167) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol
PubChem CID3763167
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)CN2CCCc3ccccc32)cc1
InChIInChI=1S/C18H20N2O4/c21-16(13-24-17-9-7-15(8-10-17)20(22)23)12-19-11-3-5-14-4-1-2-6-18(14)19/h1-2,4,6-10,16,21H,3,5,11-13H2
InChIKeyFZVBLKINHAUHHY-UHFFFAOYSA-N
XLogP2.79
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3731246
(2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
CID 100822983
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
1-(2,3-dihydroindol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 3350158
1-(2,3-dihydroindol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138959492
1-(2,3-dihydroindol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 138959489
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
N-[2-[3-(3,4-dihydro-2H-quinolin-1-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 3558526
1-(2,3-dihydroindol-1-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 19133022
1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 102059671
(3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 74226741
1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenylmethoxypropan-2-ol
CID 3804893

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol (CID 3763167) is 1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1ccc(OCC(O)CN2CCCc3ccccc32)cc1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is FZVBLKINHAUHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-16(13-24-17-9-7-15(8-10-17)20(22)23)12-19-11-3-5-14-4-1-2-6-18(14)19/h1-2,4,6-10,16,21H,3,5,11-13H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol?
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 328.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 3763167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).