2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol

C29H38N2OS — CID 118563306

IUPAC2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
SMILESCc1cc(SCC(C)CCN(C)c2ccc(Nc3ccccc3)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H38N2OS/c1-21(20-33-27-19-22(2)18-26(28(27)32)29(3,4)5)16-17-31(6)25-14-12-24(13-15-25)30-23-10-8-7-9-11-23/h7-15,18-19,21,30,32H,16-17,20H2,1-6H3
InChIKeyGAKQIDCIYKNZAL-UHFFFAOYSA-N
MW462.70 g/mol
LogP8.00
Rot. Bonds9

About 2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol

2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol (PubChem CID 118563306) has the molecular formula C29H38N2OS and a molecular weight of 462.70 g/mol. Its IUPAC name is 2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
PubChem CID118563306
Molecular FormulaC29H38N2OS
Molecular Weight462.70 g/mol
Exact Mass462.27
IUPAC Name2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
SMILESCc1cc(SCC(C)CCN(C)c2ccc(Nc3ccccc3)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H38N2OS/c1-21(20-33-27-19-22(2)18-26(28(27)32)29(3,4)5)16-17-31(6)25-14-12-24(13-15-25)30-23-10-8-7-9-11-23/h7-15,18-19,21,30,32H,16-17,20H2,1-6H3
InChIKeyGAKQIDCIYKNZAL-UHFFFAOYSA-N
XLogP8.00
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
CID 118567558
4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol
CID 118563277
4-(4-anilinoanilino)-2,6-ditert-butylphenol
CID 14649918
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-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol
CID 59265226
S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate
CID 118567559
2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol
CID 59265249
2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol
CID 20764849
2-tert-butyl-4-methyl-6-[(1R)-1-phenylethyl]phenol
CID 1271819
2-(5-anilinobenzotriazol-2-yl)-6-tert-butyl-4-methylphenol
CID 155248900
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol?
The IUPAC name of 2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol (CID 118563306) is 2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol is Cc1cc(SCC(C)CCN(C)c2ccc(Nc3ccccc3)cc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol?
The InChIKey is GAKQIDCIYKNZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2OS/c1-21(20-33-27-19-22(2)18-26(28(27)32)29(3,4)5)16-17-31(6)25-14-12-24(13-15-25)30-23-10-8-7-9-11-23/h7-15,18-19,21,30,32H,16-17,20H2,1-6H3.
What are the key properties of 2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol?
2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol has a molecular weight of 462.70 g/mol, XLogP of 8.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 118563306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).