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

C18H29NO2 — CID 93325171

IUPAC(2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
SMILESCc1cc(C)cc(OC[C@@H](O)CN2C[C@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C18H29NO2/c1-13-5-14(2)8-18(7-13)21-12-17(20)11-19-9-15(3)6-16(4)10-19/h5,7-8,15-17,20H,6,9-12H2,1-4H3/t15-,16+,17-/m0/s1
InChIKeyJGRVELMYSIWKMD-BBWFWOEESA-N
MW291.44 g/mol
LogP3.02
Rot. Bonds5

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

(2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 93325171) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID93325171
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
SMILESCc1cc(C)cc(OC[C@@H](O)CN2C[C@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C18H29NO2/c1-13-5-14(2)8-18(7-13)21-12-17(20)11-19-9-15(3)6-16(4)10-19/h5,7-8,15-17,20H,6,9-12H2,1-4H3/t15-,16+,17-/m0/s1
InChIKeyJGRVELMYSIWKMD-BBWFWOEESA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 3415680
1-(2,6-dimethylmorpholin-4-yl)-3-(3,5-dimethylphenoxy)propan-2-ol chloride
CID 21237837
1-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3386373
(2R)-1-(4-bromophenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42559881
(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 829491
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 42219804
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 42443332
1-(4-tert-butylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3415688
1-(3,5-dimethylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 4914511
1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
CID 46901719
1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7157868
1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 75393939

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol (CID 93325171) is (2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol is Cc1cc(C)cc(OC[C@@H](O)CN2C[C@H](C)C[C@H](C)C2)c1.
What is the InChIKey of (2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is JGRVELMYSIWKMD-BBWFWOEESA-N. The full InChI is InChI=1S/C18H29NO2/c1-13-5-14(2)8-18(7-13)21-12-17(20)11-19-9-15(3)6-16(4)10-19/h5,7-8,15-17,20H,6,9-12H2,1-4H3/t15-,16+,17-/m0/s1.
What are the key properties of (2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
(2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 291.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 93325171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).