(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

C18H28ClNO2 — CID 6981695

IUPAC(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESCc1cc(OC[C@@H](O)CN2[C@H](C)CCC[C@@H]2C)cc(C)c1Cl
InChIInChI=1S/C18H28ClNO2/c1-12-8-17(9-13(2)18(12)19)22-11-16(21)10-20-14(3)6-5-7-15(20)4/h8-9,14-16,21H,5-7,10-11H2,1-4H3/t14-,15+,16-/m0/s1
InChIKeyDRPZDBYGBLRKOR-XHSDSOJGSA-N
MW325.88 g/mol
LogP3.96
Rot. Bonds5

About (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 6981695) has the molecular formula C18H28ClNO2 and a molecular weight of 325.88 g/mol. Its IUPAC name is (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID6981695
Molecular FormulaC18H28ClNO2
Molecular Weight325.88 g/mol
Exact Mass325.18
IUPAC Name(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESCc1cc(OC[C@@H](O)CN2[C@H](C)CCC[C@@H]2C)cc(C)c1Cl
InChIInChI=1S/C18H28ClNO2/c1-12-8-17(9-13(2)18(12)19)22-11-16(21)10-20-14(3)6-5-7-15(20)4/h8-9,14-16,21H,5-7,10-11H2,1-4H3/t14-,15+,16-/m0/s1
InChIKeyDRPZDBYGBLRKOR-XHSDSOJGSA-N
XLogP3.96
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 124721948
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6544613
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065291
(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064800
1-(4-chloro-3,5-dimethylphenoxy)-3-(cyclopentylamino)propan-2-ol
CID 18838026
(2S)-1-(4-aminophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064804
1-(2,4-dimethylphenoxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 2770301
(2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 11863217
(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 1351789
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 11901367
1-(2,3-dihydro-1H-inden-5-yloxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 3412059

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (CID 6981695) is (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is Cc1cc(OC[C@@H](O)CN2[C@H](C)CCC[C@@H]2C)cc(C)c1Cl.
What is the InChIKey of (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is DRPZDBYGBLRKOR-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H28ClNO2/c1-12-8-17(9-13(2)18(12)19)22-11-16(21)10-20-14(3)6-5-7-15(20)4/h8-9,14-16,21H,5-7,10-11H2,1-4H3/t14-,15+,16-/m0/s1.
What are the key properties of (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 325.88 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 6981695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).