3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol

C19H25NO2 — CID 67900798

IUPAC3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol
SMILESC[C@H]1CNCC[C@]1(C)c1cccc(O)c1.Oc1ccccc1
InChIInChI=1S/C13H19NO.C6H6O/c1-10-9-14-7-6-13(10,2)11-4-3-5-12(15)8-11;7-6-4-2-1-3-5-6/h3-5,8,10,14-15H,6-7,9H2,1-2H3;1-5,7H/t10-,13-;/m0./s1
InChIKeyYMVPOXZGAFLLNQ-VVBGOIRUSA-N
MW299.41 g/mol
LogP3.67
Rot. Bonds1

About 3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol

3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol (PubChem CID 67900798) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol.

Molecular Properties

Compound Name3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol
PubChem CID67900798
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol
SMILESC[C@H]1CNCC[C@]1(C)c1cccc(O)c1.Oc1ccccc1
InChIInChI=1S/C13H19NO.C6H6O/c1-10-9-14-7-6-13(10,2)11-4-3-5-12(15)8-11;7-6-4-2-1-3-5-6/h3-5,8,10,14-15H,6-7,9H2,1-2H3;1-5,7H/t10-,13-;/m0./s1
InChIKeyYMVPOXZGAFLLNQ-VVBGOIRUSA-N
XLogP3.67
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol?
The IUPAC name of 3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol (CID 67900798) is 3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol.
What is the SMILES notation for 3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol?
The canonical SMILES for 3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol is C[C@H]1CNCC[C@]1(C)c1cccc(O)c1.Oc1ccccc1.
What is the InChIKey of 3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol?
The InChIKey is YMVPOXZGAFLLNQ-VVBGOIRUSA-N. The full InChI is InChI=1S/C13H19NO.C6H6O/c1-10-9-14-7-6-13(10,2)11-4-3-5-12(15)8-11;7-6-4-2-1-3-5-6/h3-5,8,10,14-15H,6-7,9H2,1-2H3;1-5,7H/t10-,13-;/m0./s1.
What are the key properties of 3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol?
3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol has a molecular weight of 299.41 g/mol, XLogP of 3.67, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol is sourced from PubChem (CID 67900798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).