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

C21H18Cl2N2O3 — CID 126116419

IUPACN-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
SMILESCc1cccc(NCc2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)c1
InChIInChI=1S/C21H18Cl2N2O3/c1-14-3-2-4-17(9-14)24-12-16-10-19(22)21(20(23)11-16)28-13-15-5-7-18(8-6-15)25(26)27/h2-11,24H,12-13H2,1H3
InChIKeyRESCVERWSQNRIQ-UHFFFAOYSA-N
MW417.29 g/mol
LogP6.40
Rot. Bonds7

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

N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline (PubChem CID 126116419) 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]-3-methylaniline.

Molecular Properties

Compound NameN-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
PubChem CID126116419
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC NameN-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
SMILESCc1cccc(NCc2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)c1
InChIInChI=1S/C21H18Cl2N2O3/c1-14-3-2-4-17(9-14)24-12-16-10-19(22)21(20(23)11-16)28-13-15-5-7-18(8-6-15)25(26)27/h2-11,24H,12-13H2,1H3
InChIKeyRESCVERWSQNRIQ-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125539
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126128630
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylaniline
CID 126116176
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126122048
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126115684
N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126125583
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126119651
3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126203927
3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126211449
N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126121029
N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126116072
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline?
The IUPAC name of N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline (CID 126116419) is N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline.
What is the SMILES notation for N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline?
The canonical SMILES for N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline is Cc1cccc(NCc2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)c1.
What is the InChIKey of N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline?
The InChIKey is RESCVERWSQNRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c1-14-3-2-4-17(9-14)24-12-16-10-19(22)21(20(23)11-16)28-13-15-5-7-18(8-6-15)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]-3-methylaniline?
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-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]-3-methylaniline is sourced from PubChem (CID 126116419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).