2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol

C21H36N2O — CID 1377103

IUPAC2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
SMILESCN1CCCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C21H36N2O/c1-20(2,3)17-13-16(14-18(19(17)24)21(4,5)6)15-23-10-8-9-22(7)11-12-23/h13-14,24H,8-12,15H2,1-7H3
InChIKeyWAQSRGPKTFZYCC-UHFFFAOYSA-N
MW332.53 g/mol
LogP4.12
Rot. Bonds2

About 2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol

2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol (PubChem CID 1377103) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
PubChem CID1377103
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC Name2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
SMILESCN1CCCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C21H36N2O/c1-20(2,3)17-13-16(14-18(19(17)24)21(4,5)6)15-23-10-8-9-22(7)11-12-23/h13-14,24H,8-12,15H2,1-7H3
InChIKeyWAQSRGPKTFZYCC-UHFFFAOYSA-N
XLogP4.12
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol (CID 1377103) is 2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol is CN1CCCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1.
What is the InChIKey of 2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol?
The InChIKey is WAQSRGPKTFZYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O/c1-20(2,3)17-13-16(14-18(19(17)24)21(4,5)6)15-23-10-8-9-22(7)11-12-23/h13-14,24H,8-12,15H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol?
2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol has a molecular weight of 332.53 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol is sourced from PubChem (CID 1377103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).