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

C21H18Cl2N2O3 — CID 126125539

IUPACN-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCc1ccccc1NCc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C21H18Cl2N2O3/c1-14-4-2-3-5-20(14)24-12-16-10-18(22)21(19(23)11-16)28-13-15-6-8-17(9-7-15)25(26)27/h2-11,24H,12-13H2,1H3
InChIKeyRTKCHIPPBKZXSH-UHFFFAOYSA-N
MW417.29 g/mol
LogP6.40
Rot. Bonds7

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

N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline (PubChem CID 126125539) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
PubChem CID126125539
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC NameN-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCc1ccccc1NCc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C21H18Cl2N2O3/c1-14-4-2-3-5-20(14)24-12-16-10-18(22)21(19(23)11-16)28-13-15-6-8-17(9-7-15)25(26)27/h2-11,24H,12-13H2,1H3
InChIKeyRTKCHIPPBKZXSH-UHFFFAOYSA-N
XLogP6.40
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126122048
N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126123609
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-methylaniline
CID 126128677
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126116419
N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125870
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline
CID 126121219
3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121846
N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline
CID 126121101
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126115684
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126123675
N-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-ethylaniline
CID 126120263
N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
CID 103350523

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The IUPAC name of N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline (CID 126125539) is N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline.
What is the SMILES notation for N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The canonical SMILES for N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline is Cc1ccccc1NCc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1.
What is the InChIKey of N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The InChIKey is RTKCHIPPBKZXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c1-14-4-2-3-5-20(14)24-12-16-10-18(22)21(19(23)11-16)28-13-15-6-8-17(9-7-15)25(26)27/h2-11,24H,12-13H2,1H3.
What are the key properties of N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline?
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline has a molecular weight of 417.29 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline is sourced from PubChem (CID 126125539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).