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

C21H35NO — CID 7444975

IUPAC2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol
SMILESC[C@H]1CCCCN1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H35NO/c1-15-10-8-9-11-22(15)14-16-12-17(20(2,3)4)19(23)18(13-16)21(5,6)7/h12-13,15,23H,8-11,14H2,1-7H3/t15-/m0/s1
InChIKeyDSFVTRCLYACVIR-HNNXBMFYSA-N
MW317.52 g/mol
LogP5.36
Rot. Bonds2

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

2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol (PubChem CID 7444975) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol
PubChem CID7444975
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol
SMILESC[C@H]1CCCCN1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H35NO/c1-15-10-8-9-11-22(15)14-16-12-17(20(2,3)4)19(23)18(13-16)21(5,6)7/h12-13,15,23H,8-11,14H2,1-7H3/t15-/m0/s1
InChIKeyDSFVTRCLYACVIR-HNNXBMFYSA-N
XLogP5.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dibromo-4-[(2-methylpyrrolidin-1-yl)methyl]phenol
CID 107740241
3-tert-butyl-5-[[(2S)-2-methylpiperidin-1-yl]methyl]pyridine
CID 118632997
[4-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]methanamine
CID 63888634
2-methoxy-5-[(2-methylazepan-1-yl)methyl]phenol
CID 82980366
2-ethoxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]phenol
CID 783162
[2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970904
1-[(4-iodophenyl)methyl]-2-methylpiperidine
CID 65477935
1-[(3,5-dichlorophenyl)methyl]-2-methylpyrrolidine
CID 23566973
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenol
CID 751703
[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 79710639
1-(furan-3-ylmethyl)-2-methylpiperidine
CID 131067183
4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol
CID 97294059

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol (CID 7444975) is 2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol is C[C@H]1CCCCN1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol?
The InChIKey is DSFVTRCLYACVIR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H35NO/c1-15-10-8-9-11-22(15)14-16-12-17(20(2,3)4)19(23)18(13-16)21(5,6)7/h12-13,15,23H,8-11,14H2,1-7H3/t15-/m0/s1.
What are the key properties of 2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol?
2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol has a molecular weight of 317.52 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol is sourced from PubChem (CID 7444975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).