(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol

C17H27NO — CID 7007076

IUPAC(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol
SMILESCc1ccc(C[C@]2(O)C[C@@H](C)N(C)C[C@@H]2C)c(C)c1
InChIInChI=1S/C17H27NO/c1-12-6-7-16(13(2)8-12)10-17(19)9-15(4)18(5)11-14(17)3/h6-8,14-15,19H,9-11H2,1-5H3/t14-,15+,17+/m0/s1
InChIKeyWXJABLBQAGQBGM-ZMSDIMECSA-N
MW261.41 g/mol
LogP2.94
Rot. Bonds2

About (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol

(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol (PubChem CID 7007076) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol.

Molecular Properties

Compound Name(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol
PubChem CID7007076
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol
SMILESCc1ccc(C[C@]2(O)C[C@@H](C)N(C)C[C@@H]2C)c(C)c1
InChIInChI=1S/C17H27NO/c1-12-6-7-16(13(2)8-12)10-17(19)9-15(4)18(5)11-14(17)3/h6-8,14-15,19H,9-11H2,1-5H3/t14-,15+,17+/m0/s1
InChIKeyWXJABLBQAGQBGM-ZMSDIMECSA-N
XLogP2.94
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol?
The IUPAC name of (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol (CID 7007076) is (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol.
What is the SMILES notation for (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol?
The canonical SMILES for (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol is Cc1ccc(C[C@]2(O)C[C@@H](C)N(C)C[C@@H]2C)c(C)c1.
What is the InChIKey of (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol?
The InChIKey is WXJABLBQAGQBGM-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H27NO/c1-12-6-7-16(13(2)8-12)10-17(19)9-15(4)18(5)11-14(17)3/h6-8,14-15,19H,9-11H2,1-5H3/t14-,15+,17+/m0/s1.
What are the key properties of (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol?
(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol has a molecular weight of 261.41 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol is sourced from PubChem (CID 7007076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).