2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol

C28H36N2OS — CID 118567558

IUPAC2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
SMILESCc1cc(SCC(C)CCNc2ccc(Nc3ccccc3)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H36N2OS/c1-20(19-32-26-18-21(2)17-25(27(26)31)28(3,4)5)15-16-29-22-11-13-24(14-12-22)30-23-9-7-6-8-10-23/h6-14,17-18,20,29-31H,15-16,19H2,1-5H3
InChIKeyIZJVDEZQWBYHLP-UHFFFAOYSA-N
MW448.68 g/mol
LogP7.97
Rot. Bonds9

About 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol

2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol (PubChem CID 118567558) has the molecular formula C28H36N2OS and a molecular weight of 448.68 g/mol. Its IUPAC name is 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
PubChem CID118567558
Molecular FormulaC28H36N2OS
Molecular Weight448.68 g/mol
Exact Mass448.25
IUPAC Name2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
SMILESCc1cc(SCC(C)CCNc2ccc(Nc3ccccc3)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H36N2OS/c1-20(19-32-26-18-21(2)17-25(27(26)31)28(3,4)5)15-16-29-22-11-13-24(14-12-22)30-23-9-7-6-8-10-23/h6-14,17-18,20,29-31H,15-16,19H2,1-5H3
InChIKeyIZJVDEZQWBYHLP-UHFFFAOYSA-N
XLogP7.97
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
CID 118563306
2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol
CID 134526598
4-(4-anilinoanilino)-2,6-ditert-butylphenol
CID 14649918
2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol
CID 20764849
2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol
CID 157424007
2-tert-butyl-4-methyl-6-[(1R)-1-phenylethyl]phenol
CID 1271819
2-(5-anilinobenzotriazol-2-yl)-6-tert-butyl-4-methylphenol
CID 155248900
4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol
CID 118563277
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;sulfane
CID 174925209
4-N-(2-tert-butyl-4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 167009511
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride
CID 173203929
2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene
CID 139141778

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol?
The IUPAC name of 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol (CID 118567558) is 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol is Cc1cc(SCC(C)CCNc2ccc(Nc3ccccc3)cc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol?
The InChIKey is IZJVDEZQWBYHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2OS/c1-20(19-32-26-18-21(2)17-25(27(26)31)28(3,4)5)15-16-29-22-11-13-24(14-12-22)30-23-9-7-6-8-10-23/h6-14,17-18,20,29-31H,15-16,19H2,1-5H3.
What are the key properties of 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol?
2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol has a molecular weight of 448.68 g/mol, XLogP of 7.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 118567558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).