4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline

C27H28Cl2N4O3 — CID 67110202

IUPAC4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline
SMILESCOc1cc(-c2cc(OC)c(N)cc2Cl)c(Cl)cc1N.COc1cc(-c2ccc(N)cc2)ccc1N
InChIInChI=1S/C14H14Cl2N2O2.C13H14N2O/c1-19-13-3-7(9(15)5-11(13)17)8-4-14(20-2)12(18)6-10(8)16;1-16-13-8-10(4-7-12(13)15)9-2-5-11(14)6-3-9/h3-6H,17-18H2,1-2H3;2-8H,14-15H2,1H3
InChIKeyLCUZGJLLZFIFCS-UHFFFAOYSA-N
MW527.45 g/mol
LogP6.37
Rot. Bonds5

About 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline

4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline (PubChem CID 67110202) has the molecular formula C27H28Cl2N4O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline.

Molecular Properties

Compound Name4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline
PubChem CID67110202
Molecular FormulaC27H28Cl2N4O3
Molecular Weight527.45 g/mol
Exact Mass526.15
IUPAC Name4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline
SMILESCOc1cc(-c2cc(OC)c(N)cc2Cl)c(Cl)cc1N.COc1cc(-c2ccc(N)cc2)ccc1N
InChIInChI=1S/C14H14Cl2N2O2.C13H14N2O/c1-19-13-3-7(9(15)5-11(13)17)8-4-14(20-2)12(18)6-10(8)16;1-16-13-8-10(4-7-12(13)15)9-2-5-11(14)6-3-9/h3-6H,17-18H2,1-2H3;2-8H,14-15H2,1H3
InChIKeyLCUZGJLLZFIFCS-UHFFFAOYSA-N
XLogP6.37
TPSA131.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline?
The IUPAC name of 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline (CID 67110202) is 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline.
What is the SMILES notation for 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline?
The canonical SMILES for 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline is COc1cc(-c2cc(OC)c(N)cc2Cl)c(Cl)cc1N.COc1cc(-c2ccc(N)cc2)ccc1N.
What is the InChIKey of 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline?
The InChIKey is LCUZGJLLZFIFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2.C13H14N2O/c1-19-13-3-7(9(15)5-11(13)17)8-4-14(20-2)12(18)6-10(8)16;1-16-13-8-10(4-7-12(13)15)9-2-5-11(14)6-3-9/h3-6H,17-18H2,1-2H3;2-8H,14-15H2,1H3.
What are the key properties of 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline?
4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline has a molecular weight of 527.45 g/mol, XLogP of 6.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-aminophenyl)-2-methoxyaniline is sourced from PubChem (CID 67110202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).