2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C20H24N2O4 — CID 21396228

IUPAC2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCC(O)(COc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)CN1CCCC1
InChIInChI=1S/C20H24N2O4/c1-20(23,14-21-12-2-3-13-21)15-26-19-10-6-17(7-11-19)16-4-8-18(9-5-16)22(24)25/h4-11,23H,2-3,12-15H2,1H3
InChIKeyVDXGOEGCISPTEP-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.49
Rot. Bonds7

About 2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 21396228) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID21396228
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCC(O)(COc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)CN1CCCC1
InChIInChI=1S/C20H24N2O4/c1-20(23,14-21-12-2-3-13-21)15-26-19-10-6-17(7-11-19)16-4-8-18(9-5-16)22(24)25/h4-11,23H,2-3,12-15H2,1H3
InChIKeyVDXGOEGCISPTEP-UHFFFAOYSA-N
XLogP3.49
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.49
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-[4-(4-fluorophenyl)phenoxy]-2-methyl-3-piperidin-1-ylpropan-2-ol
CID 21396134
2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 69091522
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 159007183
1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene
CID 134985893
N-[2-(4-nitrophenoxy)ethyl]piperidin-1-amine
CID 83014373
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111658040
2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol
CID 159608158
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 21396228) is 2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is CC(O)(COc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)CN1CCCC1.
What is the InChIKey of 2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is VDXGOEGCISPTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(23,14-21-12-2-3-13-21)15-26-19-10-6-17(7-11-19)16-4-8-18(9-5-16)22(24)25/h4-11,23H,2-3,12-15H2,1H3.
What are the key properties of 2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 356.42 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 21396228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).