N-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline

C22H22N2O4 — CID 142549866

IUPACN-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline
SMILESCOCCOc1ccc(N(c2ccc([N+](=O)[O-])cc2)c2ccccc2C)cc1
InChIInChI=1S/C22H22N2O4/c1-17-5-3-4-6-22(17)23(18-7-9-20(10-8-18)24(25)26)19-11-13-21(14-12-19)28-16-15-27-2/h3-14H,15-16H2,1-2H3
InChIKeyDKGBJUHMTNVEON-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.40
Rot. Bonds8

About N-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline

N-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline (PubChem CID 142549866) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline.

Molecular Properties

Compound NameN-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline
PubChem CID142549866
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline
SMILESCOCCOc1ccc(N(c2ccc([N+](=O)[O-])cc2)c2ccccc2C)cc1
InChIInChI=1S/C22H22N2O4/c1-17-5-3-4-6-22(17)23(18-7-9-20(10-8-18)24(25)26)19-11-13-21(14-12-19)28-16-15-27-2/h3-14H,15-16H2,1-2H3
InChIKeyDKGBJUHMTNVEON-UHFFFAOYSA-N
XLogP5.40
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2,5-dimethyl-1-N,1-N,4-N,4-N-tetrakis(4-nitrophenyl)benzene-1,4-diamine
CID 89352542
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
N-(2-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38770498
1-iodo-2-[2-(4-nitrophenoxy)ethoxy]benzene
CID 141496946
1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene
CID 67651624
4-(4-nitrophenoxy)-N,N-diphenylaniline
CID 132556433
1-nitro-4-octadecoxybenzene
CID 4258205
1-methoxy-2-(2-methoxyethoxy)ethane;nitrobenzene
CID 174264665
N,N-bis(4-ethoxyphenyl)-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 102288244
N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide
CID 23995211
N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387
N-[3-(2-methoxyethoxy)phenyl]-2-(4-nitrophenoxy)acetamide
CID 17169805

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline?
The IUPAC name of N-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline (CID 142549866) is N-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline.
What is the SMILES notation for N-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline?
The canonical SMILES for N-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline is COCCOc1ccc(N(c2ccc([N+](=O)[O-])cc2)c2ccccc2C)cc1.
What is the InChIKey of N-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline?
The InChIKey is DKGBJUHMTNVEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-17-5-3-4-6-22(17)23(18-7-9-20(10-8-18)24(25)26)19-11-13-21(14-12-19)28-16-15-27-2/h3-14H,15-16H2,1-2H3.
What are the key properties of N-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline?
N-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline has a molecular weight of 378.43 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline is sourced from PubChem (CID 142549866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).