4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-3-methoxyphenyl)-2-methoxyaniline

C28H30Cl2N4O4 — CID 19107226

IUPAC4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-3-methoxyphenyl)-2-methoxyaniline
SMILESCOc1cc(-c2cc(OC)c(N)cc2Cl)c(Cl)cc1N.COc1cc(-c2ccc(N)c(OC)c2)ccc1N
InChIInChI=1S/C14H14Cl2N2O2.C14H16N2O2/c1-19-13-3-7(9(15)5-11(13)17)8-4-14(20-2)12(18)6-10(8)16;1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-6H,17-18H2,1-2H3;3-8H,15-16H2,1-2H3
InChIKeyAUGAOMQKFBTJHS-UHFFFAOYSA-N
MW557.48 g/mol
LogP6.38
Rot. Bonds6

About 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-3-methoxyphenyl)-2-methoxyaniline

4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-3-methoxyphenyl)-2-methoxyaniline (PubChem CID 19107226) has the molecular formula C28H30Cl2N4O4 and a molecular weight of 557.48 g/mol. Its IUPAC name is 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-3-methoxyphenyl)-2-methoxyaniline.

Molecular Properties

Compound Name4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-3-methoxyphenyl)-2-methoxyaniline
PubChem CID19107226
Molecular FormulaC28H30Cl2N4O4
Molecular Weight557.48 g/mol
Exact Mass556.16
IUPAC Name4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-3-methoxyphenyl)-2-methoxyaniline
SMILESCOc1cc(-c2cc(OC)c(N)cc2Cl)c(Cl)cc1N.COc1cc(-c2ccc(N)c(OC)c2)ccc1N
InChIInChI=1S/C14H14Cl2N2O2.C14H16N2O2/c1-19-13-3-7(9(15)5-11(13)17)8-4-14(20-2)12(18)6-10(8)16;1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-6H,17-18H2,1-2H3;3-8H,15-16H2,1-2H3
InChIKeyAUGAOMQKFBTJHS-UHFFFAOYSA-N
XLogP6.38
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.48
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-amino-3-methoxyphenyl)-2-methoxyaniline?
The IUPAC name of 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-3-methoxyphenyl)-2-methoxyaniline (CID 19107226) is 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-3-methoxyphenyl)-2-methoxyaniline.
What is the SMILES notation for 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-3-methoxyphenyl)-2-methoxyaniline?
The canonical SMILES for 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-3-methoxyphenyl)-2-methoxyaniline is COc1cc(-c2cc(OC)c(N)cc2Cl)c(Cl)cc1N.COc1cc(-c2ccc(N)c(OC)c2)ccc1N.
What is the InChIKey of 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-3-methoxyphenyl)-2-methoxyaniline?
The InChIKey is AUGAOMQKFBTJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2.C14H16N2O2/c1-19-13-3-7(9(15)5-11(13)17)8-4-14(20-2)12(18)6-10(8)16;1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-6H,17-18H2,1-2H3;3-8H,15-16H2,1-2H3.
What are the key properties of 4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-3-methoxyphenyl)-2-methoxyaniline?
4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-3-methoxyphenyl)-2-methoxyaniline has a molecular weight of 557.48 g/mol, XLogP of 6.38, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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-amino-3-methoxyphenyl)-2-methoxyaniline is sourced from PubChem (CID 19107226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).