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

C20H16Cl2N2O3 — CID 126211449

IUPAC3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(COc2cccc(CNc3ccc(Cl)c(Cl)c3)c2)cc1
InChIInChI=1S/C20H16Cl2N2O3/c21-19-9-6-16(11-20(19)22)23-12-15-2-1-3-18(10-15)27-13-14-4-7-17(8-5-14)24(25)26/h1-11,23H,12-13H2
InChIKeyOVENUAXNKMBKOB-UHFFFAOYSA-N
MW403.27 g/mol
LogP6.09
Rot. Bonds7

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

3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126211449) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is 3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
PubChem CID126211449
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(COc2cccc(CNc3ccc(Cl)c(Cl)c3)c2)cc1
InChIInChI=1S/C20H16Cl2N2O3/c21-19-9-6-16(11-20(19)22)23-12-15-2-1-3-18(10-15)27-13-14-4-7-17(8-5-14)24(25)26/h1-11,23H,12-13H2
InChIKeyOVENUAXNKMBKOB-UHFFFAOYSA-N
XLogP6.09
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.27
LogP ≤ 56.09
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

4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
CID 60872179
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126182001
N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126125583
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126116419
N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126184947
N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide
CID 52679230
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 23789762
N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
CID 133278069
N'-(2-chloro-4-nitrophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 17055108
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 23795626
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (CID 126211449) is 3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is O=[N+]([O-])c1ccc(COc2cccc(CNc3ccc(Cl)c(Cl)c3)c2)cc1.
What is the InChIKey of 3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is OVENUAXNKMBKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c21-19-9-6-16(11-20(19)22)23-12-15-2-1-3-18(10-15)27-13-14-4-7-17(8-5-14)24(25)26/h1-11,23H,12-13H2.
What are the key properties of 3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 403.27 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126211449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).