2,6-ditert-butyl-4-[1-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol

C25H35NO — CID 88613087

IUPAC2,6-ditert-butyl-4-[1-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol
SMILESCC(NC1Cc2ccccc2C1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H35NO/c1-16(26-20-12-17-10-8-9-11-18(17)13-20)19-14-21(24(2,3)4)23(27)22(15-19)25(5,6)7/h8-11,14-16,20,26-27H,12-13H2,1-7H3
InChIKeyPMADLWXZELXJEG-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.81
Rot. Bonds3

About 2,6-ditert-butyl-4-[1-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol

2,6-ditert-butyl-4-[1-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol (PubChem CID 88613087) has the molecular formula C25H35NO and a molecular weight of 365.56 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[1-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[1-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol
PubChem CID88613087
Molecular FormulaC25H35NO
Molecular Weight365.56 g/mol
Exact Mass365.27
IUPAC Name2,6-ditert-butyl-4-[1-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol
SMILESCC(NC1Cc2ccccc2C1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H35NO/c1-16(26-20-12-17-10-8-9-11-18(17)13-20)19-14-21(24(2,3)4)23(27)22(15-19)25(5,6)7/h8-11,14-16,20,26-27H,12-13H2,1-7H3
InChIKeyPMADLWXZELXJEG-UHFFFAOYSA-N
XLogP5.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.81
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-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[1-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol (CID 88613087) is 2,6-ditert-butyl-4-[1-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[1-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[1-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol is CC(NC1Cc2ccccc2C1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[1-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol?
The InChIKey is PMADLWXZELXJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO/c1-16(26-20-12-17-10-8-9-11-18(17)13-20)19-14-21(24(2,3)4)23(27)22(15-19)25(5,6)7/h8-11,14-16,20,26-27H,12-13H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[1-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol?
2,6-ditert-butyl-4-[1-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol has a molecular weight of 365.56 g/mol, XLogP of 5.81, 3 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-(2,3-dihydro-1H-inden-2-ylamino)ethyl]phenol is sourced from PubChem (CID 88613087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).