2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine

C22H21N3O5 — CID 156868330

IUPAC2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1c(-c2ccccc2[N+](=O)[O-])cccc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5/c1-23(2)14-15-30-22-18(16-8-3-5-12-20(16)24(26)27)10-7-11-19(22)17-9-4-6-13-21(17)25(28)29/h3-13H,14-15H2,1-2H3
InChIKeyOBEYTSJLYCHIPS-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.78
Rot. Bonds8

About 2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine

2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine (PubChem CID 156868330) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine
PubChem CID156868330
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1c(-c2ccccc2[N+](=O)[O-])cccc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5/c1-23(2)14-15-30-22-18(16-8-3-5-12-20(16)24(26)27)10-7-11-19(22)17-9-4-6-13-21(17)25(28)29/h3-13H,14-15H2,1-2H3
InChIKeyOBEYTSJLYCHIPS-UHFFFAOYSA-N
XLogP4.78
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-4-(2-nitrophenyl)naphthalene
CID 66585246
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
4-(2-nitrophenyl)benzo[c]phenanthrene
CID 154597914
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
5-[2-(dimethylamino)ethoxy]-2-nitrobenzaldehyde
CID 11708505
1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate
CID 15680744
N,N-dimethyl-3-(1-nitroacridin-9-yl)propan-1-amine
CID 102268628
N,N-dimethyl-3-[4-[(E)-2-(2-nitrophenyl)ethenyl]phenoxy]propan-1-amine
CID 118960630
N',N'-dimethyl-N-[5-(2-nitrophenyl)furan-3-yl]ethane-1,2-diamine
CID 174458799
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine (CID 156868330) is 2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1c(-c2ccccc2[N+](=O)[O-])cccc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine?
The InChIKey is OBEYTSJLYCHIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-23(2)14-15-30-22-18(16-8-3-5-12-20(16)24(26)27)10-7-11-19(22)17-9-4-6-13-21(17)25(28)29/h3-13H,14-15H2,1-2H3.
What are the key properties of 2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine?
2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine has a molecular weight of 407.43 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 156868330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).