4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine

C32H32N6O2 — CID 89352450

IUPAC4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine
SMILESCOc1cc(N(c2ccc(N(c3ccc(N)cc3)c3ccc(N)cc3)cc2)c2ccc(N)c(OC)c2)ccc1N
InChIInChI=1S/C32H32N6O2/c1-39-31-19-27(15-17-29(31)35)38(28-16-18-30(36)32(20-28)40-2)26-13-11-25(12-14-26)37(23-7-3-21(33)4-8-23)24-9-5-22(34)6-10-24/h3-20H,33-36H2,1-2H3
InChIKeyZXBAQHOUXIIWMT-UHFFFAOYSA-N
MW532.65 g/mol
LogP6.97
Rot. Bonds8

About 4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine

4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine (PubChem CID 89352450) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine
PubChem CID89352450
Molecular FormulaC32H32N6O2
Molecular Weight532.65 g/mol
Exact Mass532.26
IUPAC Name4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine
SMILESCOc1cc(N(c2ccc(N(c3ccc(N)cc3)c3ccc(N)cc3)cc2)c2ccc(N)c(OC)c2)ccc1N
InChIInChI=1S/C32H32N6O2/c1-39-31-19-27(15-17-29(31)35)38(28-16-18-30(36)32(20-28)40-2)26-13-11-25(12-14-26)37(23-7-3-21(33)4-8-23)24-9-5-22(34)6-10-24/h3-20H,33-36H2,1-2H3
InChIKeyZXBAQHOUXIIWMT-UHFFFAOYSA-N
XLogP6.97
TPSA129.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine;ethane
CID 145450258
4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline
CID 156810686
4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine
CID 163509117
4-N-[3-(dimethylamino)propyl]-4-N-ethyl-2-methoxybenzene-1,4-diamine
CID 102991178
1-amino-2-methoxy-4-[methyl(sulfino)amino]benzene
CID 175558258
4-N-[3-(diethylamino)propyl]-4-N-ethyl-2-methoxybenzene-1,4-diamine
CID 102991287
4-N-(4-aminophenyl)-4-N-(3,5-dimethylphenyl)benzene-1,4-diamine
CID 132519467
4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine
CID 89352513
2-(4-amino-N-ethyl-3-methoxyanilino)-N,N-dimethylacetamide
CID 63670161
4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline)
CID 142830870
2-methoxy-4-N-(2-methoxyethyl)-4-N-(3-methoxypropyl)benzene-1,4-diamine
CID 63675678
4-N-[4-(dimethylamino)phenyl]-2-methoxybenzene-1,4-diamine
CID 63669994

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine?
The IUPAC name of 4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine (CID 89352450) is 4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine is COc1cc(N(c2ccc(N(c3ccc(N)cc3)c3ccc(N)cc3)cc2)c2ccc(N)c(OC)c2)ccc1N.
What is the InChIKey of 4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine?
The InChIKey is ZXBAQHOUXIIWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2/c1-39-31-19-27(15-17-29(31)35)38(28-16-18-30(36)32(20-28)40-2)26-13-11-25(12-14-26)37(23-7-3-21(33)4-8-23)24-9-5-22(34)6-10-24/h3-20H,33-36H2,1-2H3.
What are the key properties of 4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine?
4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine has a molecular weight of 532.65 g/mol, XLogP of 6.97, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine is sourced from PubChem (CID 89352450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).