N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline

C17H19N3O3 — CID 794908

IUPACN,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline
SMILESCN(C)c1ccc([C@@H]2NC[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIInChI=1S/C17H19N3O3/c1-19(2)14-7-5-13(6-8-14)17-18-11-16(23-17)12-3-9-15(10-4-12)20(21)22/h3-10,16-18H,11H2,1-2H3/t16-,17+/m0/s1
InChIKeyWSWBHMYQXHYXQX-DLBZAZTESA-N
MW313.36 g/mol
LogP3.02
Rot. Bonds4

About N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline

N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline (PubChem CID 794908) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline
PubChem CID794908
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline
SMILESCN(C)c1ccc([C@@H]2NC[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIInChI=1S/C17H19N3O3/c1-19(2)14-7-5-13(6-8-14)17-18-11-16(23-17)12-3-9-15(10-4-12)20(21)22/h3-10,16-18H,11H2,1-2H3/t16-,17+/m0/s1
InChIKeyWSWBHMYQXHYXQX-DLBZAZTESA-N
XLogP3.02
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline
CID 743655
(2R,5R)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 6999249
2-(2,6-dichlorophenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 69234335
(2R,5S)-2-(2-chlorophenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 726620
(2R,5S)-2-(2-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 765982
2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 596509
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
CID 10622326
CID 10622326
(2S,6S)-2-(4-nitrophenyl)-6-phenyl-1,3-oxazinan-4-one
CID 102323795
5,5-dimethyl-2-(4-nitrophenyl)morpholine
CID 154639657
(2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine
CID 23240975
N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
CID 102104003

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline (CID 794908) is N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline is CN(C)c1ccc([C@@H]2NC[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline?
The InChIKey is WSWBHMYQXHYXQX-DLBZAZTESA-N. The full InChI is InChI=1S/C17H19N3O3/c1-19(2)14-7-5-13(6-8-14)17-18-11-16(23-17)12-3-9-15(10-4-12)20(21)22/h3-10,16-18H,11H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline?
N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline has a molecular weight of 313.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline is sourced from PubChem (CID 794908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).