3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol

C16H25NO — CID 6917663

IUPAC3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol
SMILESCCC[C@@]1(c2cccc(O)c2)CCN(C)C[C@H]1C
InChIInChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16-/m1/s1
InChIKeyRTOHPIRUUAKHOZ-CZUORRHYSA-N
MW247.38 g/mol
LogP3.40
Rot. Bonds3

About 3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol

3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol (PubChem CID 6917663) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol
PubChem CID6917663
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol
SMILESCCC[C@@]1(c2cccc(O)c2)CCN(C)C[C@H]1C
InChIInChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16-/m1/s1
InChIKeyRTOHPIRUUAKHOZ-CZUORRHYSA-N
XLogP3.40
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol?
The IUPAC name of 3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol (CID 6917663) is 3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol?
The canonical SMILES for 3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol is CCC[C@@]1(c2cccc(O)c2)CCN(C)C[C@H]1C.
What is the InChIKey of 3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol?
The InChIKey is RTOHPIRUUAKHOZ-CZUORRHYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16-/m1/s1.
What are the key properties of 3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol?
3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol has a molecular weight of 247.38 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol is sourced from PubChem (CID 6917663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).