N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline

C22H21ClN2O4 — CID 126122048

IUPACN-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCOc1cc(CNc2ccccc2C)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21ClN2O4/c1-15-5-3-4-6-20(15)24-13-17-11-19(23)22(21(12-17)28-2)29-14-16-7-9-18(10-8-16)25(26)27/h3-12,24H,13-14H2,1-2H3
InChIKeyGWGQTCHQJNCPSY-UHFFFAOYSA-N
MW412.87 g/mol
LogP5.76
Rot. Bonds8

About N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline

N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline (PubChem CID 126122048) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
PubChem CID126122048
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC NameN-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCOc1cc(CNc2ccccc2C)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21ClN2O4/c1-15-5-3-4-6-20(15)24-13-17-11-19(23)22(21(12-17)28-2)29-14-16-7-9-18(10-8-16)25(26)27/h3-12,24H,13-14H2,1-2H3
InChIKeyGWGQTCHQJNCPSY-UHFFFAOYSA-N
XLogP5.76
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.87
LogP ≤ 55.76
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

N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125539
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline
CID 126121219
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126115684
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126119651
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717711
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292437
N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126123609
5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126121963
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-methylaniline
CID 126128677
N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125870
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126121825
3-chloro-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125043

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline (CID 126122048) is N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline is COc1cc(CNc2ccccc2C)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The InChIKey is GWGQTCHQJNCPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-15-5-3-4-6-20(15)24-13-17-11-19(23)22(21(12-17)28-2)29-14-16-7-9-18(10-8-16)25(26)27/h3-12,24H,13-14H2,1-2H3.
What are the key properties of N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline?
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline has a molecular weight of 412.87 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline is sourced from PubChem (CID 126122048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).