4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline

C20H17Cl2NO2 — CID 129199019

IUPAC4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline
SMILESCOc1ccc(Oc2c(Cl)cc(N)cc2Cl)cc1Cc1ccccc1
InChIInChI=1S/C20H17Cl2NO2/c1-24-19-8-7-16(10-14(19)9-13-5-3-2-4-6-13)25-20-17(21)11-15(23)12-18(20)22/h2-8,10-12H,9,23H2,1H3
InChIKeyVYSTWWYGNFUJCP-UHFFFAOYSA-N
MW374.27 g/mol
LogP5.97
Rot. Bonds5

About 4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline

4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline (PubChem CID 129199019) has the molecular formula C20H17Cl2NO2 and a molecular weight of 374.27 g/mol. Its IUPAC name is 4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline.

Molecular Properties

Compound Name4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline
PubChem CID129199019
Molecular FormulaC20H17Cl2NO2
Molecular Weight374.27 g/mol
Exact Mass373.06
IUPAC Name4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline
SMILESCOc1ccc(Oc2c(Cl)cc(N)cc2Cl)cc1Cc1ccccc1
InChIInChI=1S/C20H17Cl2NO2/c1-24-19-8-7-16(10-14(19)9-13-5-3-2-4-6-13)25-20-17(21)11-15(23)12-18(20)22/h2-8,10-12H,9,23H2,1H3
InChIKeyVYSTWWYGNFUJCP-UHFFFAOYSA-N
XLogP5.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.27
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)aniline
CID 68750908
ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate
CID 46853054
1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene
CID 10320941
3,5-dichloro-4-(4-chloro-3-ethylphenoxy)aniline
CID 106891009
1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682
4-benzyl-3-methoxyaniline
CID 22599955
ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate
CID 46188070
[3-[(2,5-dimethoxyphenyl)methyl]phenyl]methanamine
CID 116926180
N-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-methoxyphenoxy]phenyl]-2-ethoxy-2-hydroxyacetamide
CID 166762395
1-(2-methoxy-5-phenoxyphenyl)-N-methylmethanamine
CID 82552149
2-benzyl-5-methoxyaniline;ethane
CID 142463807
(4-benzyl-3-chloro-5-methoxyphenyl)methanamine
CID 91201266

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline?
The IUPAC name of 4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline (CID 129199019) is 4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline.
What is the SMILES notation for 4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline?
The canonical SMILES for 4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline is COc1ccc(Oc2c(Cl)cc(N)cc2Cl)cc1Cc1ccccc1.
What is the InChIKey of 4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline?
The InChIKey is VYSTWWYGNFUJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO2/c1-24-19-8-7-16(10-14(19)9-13-5-3-2-4-6-13)25-20-17(21)11-15(23)12-18(20)22/h2-8,10-12H,9,23H2,1H3.
What are the key properties of 4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline?
4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline has a molecular weight of 374.27 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline is sourced from PubChem (CID 129199019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).