3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline

C20H14Cl5NO — CID 126205943

IUPAC3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline
SMILESClc1ccc(NCc2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C20H14Cl5NO/c21-15-4-2-1-3-13(15)11-27-20-18(24)7-12(8-19(20)25)10-26-14-5-6-16(22)17(23)9-14/h1-9,26H,10-11H2
InChIKeyJHYRHKGSKYHIHM-UHFFFAOYSA-N
MW461.60 g/mol
LogP8.14
Rot. Bonds6

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

3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126205943) has the molecular formula C20H14Cl5NO and a molecular weight of 461.60 g/mol. Its IUPAC name is 3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline
PubChem CID126205943
Molecular FormulaC20H14Cl5NO
Molecular Weight461.60 g/mol
Exact Mass458.95
IUPAC Name3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline
SMILESClc1ccc(NCc2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C20H14Cl5NO/c21-15-4-2-1-3-13(15)11-27-20-18(24)7-12(8-19(20)25)10-26-14-5-6-16(22)17(23)9-14/h1-9,26H,10-11H2
InChIKeyJHYRHKGSKYHIHM-UHFFFAOYSA-N
XLogP8.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126203927
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126121641
4-chloro-N-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]aniline
CID 126183262
N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126115738
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058853
3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126204732
N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride
CID 163326279
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline
CID 126118020
3,4-dichloro-N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]aniline
CID 23996472
2-[(3,4-dichloroanilino)methyl]phenol
CID 5078127
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 17058852
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline
CID 126122097

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline (CID 126205943) is 3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline is Clc1ccc(NCc2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of 3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is JHYRHKGSKYHIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl5NO/c21-15-4-2-1-3-13(15)11-27-20-18(24)7-12(8-19(20)25)10-26-14-5-6-16(22)17(23)9-14/h1-9,26H,10-11H2.
What are the key properties of 3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline?
3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 461.60 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126205943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).