4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane

C24H33N3O2 — CID 123388450

IUPAC4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane
SMILESCC.CC.Cc1c(O)c(Cc2ccc(N)cc2)cc(Nc2ccc(N)cc2)c1O
InChIInChI=1S/C20H21N3O2.2C2H6/c1-12-19(24)14(10-13-2-4-15(21)5-3-13)11-18(20(12)25)23-17-8-6-16(22)7-9-17;2*1-2/h2-9,11,23-25H,10,21-22H2,1H3;2*1-2H3
InChIKeySKJHKOXEPKHTHV-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.96
Rot. Bonds4

About 4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane

4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane (PubChem CID 123388450) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane.

Molecular Properties

Compound Name4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane
PubChem CID123388450
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane
SMILESCC.CC.Cc1c(O)c(Cc2ccc(N)cc2)cc(Nc2ccc(N)cc2)c1O
InChIInChI=1S/C20H21N3O2.2C2H6/c1-12-19(24)14(10-13-2-4-15(21)5-3-13)11-18(20(12)25)23-17-8-6-16(22)7-9-17;2*1-2/h2-9,11,23-25H,10,21-22H2,1H3;2*1-2H3
InChIKeySKJHKOXEPKHTHV-UHFFFAOYSA-N
XLogP5.96
TPSA104.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane
CID 159987460
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-methylphenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]aniline
CID 22920657
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline
CID 18976911
5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine
CID 3020827
5-[(4-aminophenyl)methyl]benzene-1,2,3-triol
CID 138643484
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
1-N-(4-ethylphenyl)-2-methylbenzene-1,4-diamine
CID 43165590
4-[[4-(phosphanylamino)phenyl]methyl]aniline
CID 22892086
4-N-(4-ethylphenyl)benzene-1,4-diamine
CID 4764083
1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane?
The IUPAC name of 4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane (CID 123388450) is 4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane.
What is the SMILES notation for 4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane?
The canonical SMILES for 4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane is CC.CC.Cc1c(O)c(Cc2ccc(N)cc2)cc(Nc2ccc(N)cc2)c1O.
What is the InChIKey of 4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane?
The InChIKey is SKJHKOXEPKHTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.2C2H6/c1-12-19(24)14(10-13-2-4-15(21)5-3-13)11-18(20(12)25)23-17-8-6-16(22)7-9-17;2*1-2/h2-9,11,23-25H,10,21-22H2,1H3;2*1-2H3.
What are the key properties of 4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane?
4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane has a molecular weight of 395.55 g/mol, XLogP of 5.96, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane is sourced from PubChem (CID 123388450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).