2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol

C29H37NO — CID 20764849

IUPAC2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol
SMILESCc1ccc(Nc2ccc(C(C)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C29H37NO/c1-19-9-13-23(14-10-19)30-24-15-11-21(12-16-24)20(2)22-17-25(28(3,4)5)27(31)26(18-22)29(6,7)8/h9-18,20,30-31H,1-8H3
InChIKeySWZYKDUAWXGRIW-UHFFFAOYSA-N
MW415.62 g/mol
LogP8.19
Rot. Bonds4

About 2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol

2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol (PubChem CID 20764849) has the molecular formula C29H37NO and a molecular weight of 415.62 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol
PubChem CID20764849
Molecular FormulaC29H37NO
Molecular Weight415.62 g/mol
Exact Mass415.29
IUPAC Name2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol
SMILESCc1ccc(Nc2ccc(C(C)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C29H37NO/c1-19-9-13-23(14-10-19)30-24-15-11-21(12-16-24)20(2)22-17-25(28(3,4)5)27(31)26(18-22)29(6,7)8/h9-18,20,30-31H,1-8H3
InChIKeySWZYKDUAWXGRIW-UHFFFAOYSA-N
XLogP8.19
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol (CID 20764849) is 2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol is Cc1ccc(Nc2ccc(C(C)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol?
The InChIKey is SWZYKDUAWXGRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO/c1-19-9-13-23(14-10-19)30-24-15-11-21(12-16-24)20(2)22-17-25(28(3,4)5)27(31)26(18-22)29(6,7)8/h9-18,20,30-31H,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol?
2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol has a molecular weight of 415.62 g/mol, XLogP of 8.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[1-[4-(4-methylanilino)phenyl]ethyl]phenol is sourced from PubChem (CID 20764849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).