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

C18H29NO2 — CID 11863217

IUPAC(2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN2[C@@H](C)CCC[C@@H]2C)c(C)c1
InChIInChI=1S/C18H29NO2/c1-13-8-9-18(14(2)10-13)21-12-17(20)11-19-15(3)6-5-7-16(19)4/h8-10,15-17,20H,5-7,11-12H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyYTVBIIWCZUTCRJ-ULQDDVLXSA-N
MW291.44 g/mol
LogP3.31
Rot. Bonds5

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

(2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 11863217) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID11863217
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN2[C@@H](C)CCC[C@@H]2C)c(C)c1
InChIInChI=1S/C18H29NO2/c1-13-8-9-18(14(2)10-13)21-12-17(20)11-19-15(3)6-5-7-16(19)4/h8-10,15-17,20H,5-7,11-12H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyYTVBIIWCZUTCRJ-ULQDDVLXSA-N
XLogP3.31
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(2,4-dimethylphenoxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 2770301
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 34886987
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 11901367
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7079783
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
(2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 51678289
(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
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6981695
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6544613
(2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6593723
1-(2,4-dimethylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2770308

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (CID 11863217) is (2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is Cc1ccc(OC[C@@H](O)CN2[C@@H](C)CCC[C@@H]2C)c(C)c1.
What is the InChIKey of (2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is YTVBIIWCZUTCRJ-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13-8-9-18(14(2)10-13)21-12-17(20)11-19-15(3)6-5-7-16(19)4/h8-10,15-17,20H,5-7,11-12H2,1-4H3/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
(2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 291.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 11863217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).