(1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol

C14H19ClO3 — CID 113389965

IUPAC(1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol
SMILESC[C@H](O)c1ccc(OCC2CCCCO2)c(Cl)c1
InChIInChI=1S/C14H19ClO3/c1-10(16)11-5-6-14(13(15)8-11)18-9-12-4-2-3-7-17-12/h5-6,8,10,12,16H,2-4,7,9H2,1H3/t10-,12?/m0/s1
InChIKeyCWWBITICSWLMJR-NUHJPDEHSA-N
MW270.76 g/mol
LogP3.34
Rot. Bonds4

About (1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol

(1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol (PubChem CID 113389965) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol
PubChem CID113389965
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name(1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol
SMILESC[C@H](O)c1ccc(OCC2CCCCO2)c(Cl)c1
InChIInChI=1S/C14H19ClO3/c1-10(16)11-5-6-14(13(15)8-11)18-9-12-4-2-3-7-17-12/h5-6,8,10,12,16H,2-4,7,9H2,1H3/t10-,12?/m0/s1
InChIKeyCWWBITICSWLMJR-NUHJPDEHSA-N
XLogP3.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]ethanol
CID 63364699
(1S)-1-[4-(oxolan-2-ylmethoxy)phenyl]ethanol
CID 63364123
(1R)-1-[4-fluoro-2-(oxan-2-ylmethoxy)phenyl]ethanol
CID 63365868
(1R)-1-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]ethanol
CID 78947367
1-[3-fluoro-4-(oxan-2-ylmethoxy)phenyl]-N-methylethanamine
CID 43285198
2-[(2,4,5-trichlorophenoxy)methyl]oxolane
CID 112779327
1-(3-chloro-4-ethoxyphenyl)ethanol
CID 82076442
1-(3-chloro-4-methylphenyl)-2-(oxan-2-yl)ethanol
CID 107560134
1-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 16790426
(1R)-1-[3-methoxy-4-[3-(oxolan-2-yl)propoxy]phenyl]ethanol
CID 65162787
(1R)-1-[2-fluoro-4-(oxan-2-ylmethoxy)phenyl]ethanol
CID 107719943
1-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60907979

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol (CID 113389965) is (1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol is C[C@H](O)c1ccc(OCC2CCCCO2)c(Cl)c1.
What is the InChIKey of (1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol?
The InChIKey is CWWBITICSWLMJR-NUHJPDEHSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-10(16)11-5-6-14(13(15)8-11)18-9-12-4-2-3-7-17-12/h5-6,8,10,12,16H,2-4,7,9H2,1H3/t10-,12?/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol?
(1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol has a molecular weight of 270.76 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol is sourced from PubChem (CID 113389965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).