(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol

C11H15ClO2 — CID 101343601

IUPAC(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OC[C@H](O)CCl)c1
InChIInChI=1S/C11H15ClO2/c1-8-3-4-9(2)11(5-8)14-7-10(13)6-12/h3-5,10,13H,6-7H2,1-2H3/t10-/m1/s1
InChIKeyHBXRSJALFXOALP-SNVBAGLBSA-N
MW214.69 g/mol
LogP2.28
Rot. Bonds4

About (2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol

(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol (PubChem CID 101343601) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is (2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol
PubChem CID101343601
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Name(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OC[C@H](O)CCl)c1
InChIInChI=1S/C11H15ClO2/c1-8-3-4-9(2)11(5-8)14-7-10(13)6-12/h3-5,10,13H,6-7H2,1-2H3/t10-/m1/s1
InChIKeyHBXRSJALFXOALP-SNVBAGLBSA-N
XLogP2.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(5-chloro-2-methylphenoxy)propan-2-ol
CID 112560845
[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940353
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
1-[2,2-difluoroethyl(methyl)amino]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 110936024
1-(2,5-dimethylphenoxy)-3-(4-fluoroanilino)propan-2-ol
CID 60898371
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
1-(2,5-dimethylphenoxy)-3-(2-methoxypropylamino)propan-2-ol
CID 102697861
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864
3-(2,5-dimethylphenoxy)-2-methylpropan-1-ol
CID 82075966
1-cyclopropyl-2-(2,5-dimethylphenoxy)ethanol
CID 63907048
2-[[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]amino]oxyacetamide
CID 112673832
1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone
CID 125472694

Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol (CID 101343601) is (2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol is Cc1ccc(C)c(OC[C@H](O)CCl)c1.
What is the InChIKey of (2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol?
The InChIKey is HBXRSJALFXOALP-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-8-3-4-9(2)11(5-8)14-7-10(13)6-12/h3-5,10,13H,6-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol?
(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol has a molecular weight of 214.69 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 101343601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).