1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol

C19H25NO3S — CID 111614240

IUPAC1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol
SMILESCC(c1ccc(S(C)=O)cc1)N(C)CC(O)COc1ccccc1
InChIInChI=1S/C19H25NO3S/c1-15(16-9-11-19(12-10-16)24(3)22)20(2)13-17(21)14-23-18-7-5-4-6-8-18/h4-12,15,17,21H,13-14H2,1-3H3
InChIKeyGRTCKVDSAXUOCJ-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.86
Rot. Bonds8

About 1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol

1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol (PubChem CID 111614240) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol
PubChem CID111614240
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol
SMILESCC(c1ccc(S(C)=O)cc1)N(C)CC(O)COc1ccccc1
InChIInChI=1S/C19H25NO3S/c1-15(16-9-11-19(12-10-16)24(3)22)20(2)13-17(21)14-23-18-7-5-4-6-8-18/h4-12,15,17,21H,13-14H2,1-3H3
InChIKeyGRTCKVDSAXUOCJ-UHFFFAOYSA-N
XLogP2.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(N-methylanilino)-3-phenoxypropan-2-ol
CID 10934135
ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate
CID 26007251
1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
CID 4019354
(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol
CID 1232760
1-[cyclobutyl(methyl)amino]-3-phenoxypropan-2-ol
CID 111488962
4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile
CID 111112420
N,N-dimethyl-1,3-diphenoxypropan-2-amine
CID 141461197
(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol
CID 99654291
1-phenoxyheptan-2-ol
CID 12731443
(2R)-1-[methyl-[2-(N-methylanilino)ethyl]amino]-3-phenoxypropan-2-ol
CID 98787204
1-phenoxytetradecan-2-ol
CID 11609222
ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene
CID 143417724

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol (CID 111614240) is 1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol is CC(c1ccc(S(C)=O)cc1)N(C)CC(O)COc1ccccc1.
What is the InChIKey of 1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol?
The InChIKey is GRTCKVDSAXUOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-15(16-9-11-19(12-10-16)24(3)22)20(2)13-17(21)14-23-18-7-5-4-6-8-18/h4-12,15,17,21H,13-14H2,1-3H3.
What are the key properties of 1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol?
1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 347.48 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 111614240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).