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

C19H32ClNO2 — CID 18637262

IUPAC3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
SMILESCC(C)[C@H](O)CCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1.Cl
InChIInChI=1S/C19H31NO2.ClH/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;1H/t15-,18+,19-;/m0./s1
InChIKeyKSWDJSDJQQDNPJ-RPSFMSQRSA-N
MW341.92 g/mol
LogP3.82
Rot. Bonds5

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

3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride (PubChem CID 18637262) has the molecular formula C19H32ClNO2 and a molecular weight of 341.92 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
PubChem CID18637262
Molecular FormulaC19H32ClNO2
Molecular Weight341.92 g/mol
Exact Mass341.21
IUPAC Name3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
SMILESCC(C)[C@H](O)CCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1.Cl
InChIInChI=1S/C19H31NO2.ClH/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;1H/t15-,18+,19-;/m0./s1
InChIKeyKSWDJSDJQQDNPJ-RPSFMSQRSA-N
XLogP3.82
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.92
LogP ≤ 53.82
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;hydrochloride?
The IUPAC name of 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride (CID 18637262) is 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride.
What is the SMILES notation for 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride?
The canonical SMILES for 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride is CC(C)[C@H](O)CCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1.Cl.
What is the InChIKey of 3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride?
The InChIKey is KSWDJSDJQQDNPJ-RPSFMSQRSA-N. The full InChI is InChI=1S/C19H31NO2.ClH/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;1H/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;hydrochloride?
3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride has a molecular weight of 341.92 g/mol, XLogP of 3.82, 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;hydrochloride is sourced from PubChem (CID 18637262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).