1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol

C18H30N2O2S — CID 75393939

IUPAC1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
SMILESCSC1CN(CC(O)COc2cc(C)cc(C)c2)CC1N(C)C
InChIInChI=1S/C18H30N2O2S/c1-13-6-14(2)8-16(7-13)22-12-15(21)9-20-10-17(19(3)4)18(11-20)23-5/h6-8,15,17-18,21H,9-12H2,1-5H3
InChIKeyKOHAGNQFTYDYFT-UHFFFAOYSA-N
MW338.52 g/mol
LogP2.02
Rot. Bonds7

About 1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol

1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol (PubChem CID 75393939) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
PubChem CID75393939
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Name1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
SMILESCSC1CN(CC(O)COc2cc(C)cc(C)c2)CC1N(C)C
InChIInChI=1S/C18H30N2O2S/c1-13-6-14(2)8-16(7-13)22-12-15(21)9-20-10-17(19(3)4)18(11-20)23-5/h6-8,15,17-18,21H,9-12H2,1-5H3
InChIKeyKOHAGNQFTYDYFT-UHFFFAOYSA-N
XLogP2.02
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 93325171
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
1-(3,5-dimethylphenoxy)-3-(4-propan-2-ylpiperazin-1-yl)propan-2-ol
CID 110887833
(2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 95067042
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride
CID 21237844
1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 110932805
(2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol
CID 97003615
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 1351789
1-(3,5-dimethylpiperidin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 3415680

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol (CID 75393939) is 1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol is CSC1CN(CC(O)COc2cc(C)cc(C)c2)CC1N(C)C.
What is the InChIKey of 1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol?
The InChIKey is KOHAGNQFTYDYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-13-6-14(2)8-16(7-13)22-12-15(21)9-20-10-17(19(3)4)18(11-20)23-5/h6-8,15,17-18,21H,9-12H2,1-5H3.
What are the key properties of 1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol?
1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol has a molecular weight of 338.52 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 75393939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).