4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine

C32H30N4O2 — CID 102419405

IUPAC4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine
SMILESCOc1ccc(N(c2ccc(N)cc2)c2ccc(N(c3ccc(N)cc3)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C32H30N4O2/c1-37-31-19-15-29(16-20-31)35(25-7-3-23(33)4-8-25)27-11-13-28(14-12-27)36(26-9-5-24(34)6-10-26)30-17-21-32(38-2)22-18-30/h3-22H,33-34H2,1-2H3
InChIKeyWTFOHVVJANSAOZ-UHFFFAOYSA-N
MW502.62 g/mol
LogP7.81
Rot. Bonds8

About 4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine

4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine (PubChem CID 102419405) has the molecular formula C32H30N4O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine
PubChem CID102419405
Molecular FormulaC32H30N4O2
Molecular Weight502.62 g/mol
Exact Mass502.24
IUPAC Name4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine
SMILESCOc1ccc(N(c2ccc(N)cc2)c2ccc(N(c3ccc(N)cc3)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C32H30N4O2/c1-37-31-19-15-29(16-20-31)35(25-7-3-23(33)4-8-25)27-11-13-28(14-12-27)36(26-9-5-24(34)6-10-26)30-17-21-32(38-2)22-18-30/h3-22H,33-34H2,1-2H3
InChIKeyWTFOHVVJANSAOZ-UHFFFAOYSA-N
XLogP7.81
TPSA76.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine (CID 102419405) is 4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine is COc1ccc(N(c2ccc(N)cc2)c2ccc(N(c3ccc(N)cc3)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of 4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine?
The InChIKey is WTFOHVVJANSAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2/c1-37-31-19-15-29(16-20-31)35(25-7-3-23(33)4-8-25)27-11-13-28(14-12-27)36(26-9-5-24(34)6-10-26)30-17-21-32(38-2)22-18-30/h3-22H,33-34H2,1-2H3.
What are the key properties of 4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine?
4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine has a molecular weight of 502.62 g/mol, XLogP of 7.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(4-amino-N-(4-methoxyphenyl)anilino)phenyl]-4-N-(4-methoxyphenyl)benzene-1,4-diamine is sourced from PubChem (CID 102419405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).