3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol

C19H31NO2 — CID 18637263

IUPAC3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol
SMILESCC(C)[C@H](O)CCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C19H31NO2/c1-14(2)18(22)8-10-20-11-9-19(4,15(3)13-20)16-6-5-7-17(21)12-16/h5-7,12,14-15,18,21-22H,8-11,13H2,1-4H3/t15-,18+,19-/m0/s1
InChIKeyRYGCDUIYVJIDQQ-IPELMVKDSA-N
MW305.46 g/mol
LogP3.40
Rot. Bonds5

About 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol

3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol (PubChem CID 18637263) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol
PubChem CID18637263
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol
SMILESCC(C)[C@H](O)CCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C19H31NO2/c1-14(2)18(22)8-10-20-11-9-19(4,15(3)13-20)16-6-5-7-17(21)12-16/h5-7,12,14-15,18,21-22H,8-11,13H2,1-4H3/t15-,18+,19-/m0/s1
InChIKeyRYGCDUIYVJIDQQ-IPELMVKDSA-N
XLogP3.40
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol (CID 18637263) is 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol is CC(C)[C@H](O)CCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1.
What is the InChIKey of 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol?
The InChIKey is RYGCDUIYVJIDQQ-IPELMVKDSA-N. The full InChI is InChI=1S/C19H31NO2/c1-14(2)18(22)8-10-20-11-9-19(4,15(3)13-20)16-6-5-7-17(21)12-16/h5-7,12,14-15,18,21-22H,8-11,13H2,1-4H3/t15-,18+,19-/m0/s1.
What are the key properties of 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol?
3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol has a molecular weight of 305.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol is sourced from PubChem (CID 18637263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).