3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol

C22H29NO — CID 10087577

IUPAC3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol
SMILESCc1ccccc1CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C22H29NO/c1-17-7-4-5-8-19(17)11-13-23-14-12-22(3,18(2)16-23)20-9-6-10-21(24)15-20/h4-10,15,18,24H,11-14,16H2,1-3H3/t18-,22+/m0/s1
InChIKeyXNAKHOOLFRTEOY-PGRDOPGGSA-N
MW323.48 g/mol
LogP4.54
Rot. Bonds4

About 3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol

3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol (PubChem CID 10087577) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol
PubChem CID10087577
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol
SMILESCc1ccccc1CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C22H29NO/c1-17-7-4-5-8-19(17)11-13-23-14-12-22(3,18(2)16-23)20-9-6-10-21(24)15-20/h4-10,15,18,24H,11-14,16H2,1-3H3/t18-,22+/m0/s1
InChIKeyXNAKHOOLFRTEOY-PGRDOPGGSA-N
XLogP4.54
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol (CID 10087577) is 3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol is Cc1ccccc1CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1.
What is the InChIKey of 3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol?
The InChIKey is XNAKHOOLFRTEOY-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H29NO/c1-17-7-4-5-8-19(17)11-13-23-14-12-22(3,18(2)16-23)20-9-6-10-21(24)15-20/h4-10,15,18,24H,11-14,16H2,1-3H3/t18-,22+/m0/s1.
What are the key properties of 3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol?
3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol has a molecular weight of 323.48 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol is sourced from PubChem (CID 10087577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).