1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol

C13H19ClO3 — CID 114249646

IUPAC1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol
SMILESCC(C)C(O)COc1ccc(Cl)cc1[C@@H](C)O
InChIInChI=1S/C13H19ClO3/c1-8(2)12(16)7-17-13-5-4-10(14)6-11(13)9(3)15/h4-6,8-9,12,15-16H,7H2,1-3H3/t9-,12?/m1/s1
InChIKeyKDJDOQUJYVLBLX-PKEIRNPWSA-N
MW258.74 g/mol
LogP2.79
Rot. Bonds5

About 1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol

1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol (PubChem CID 114249646) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is 1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol
PubChem CID114249646
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol
SMILESCC(C)C(O)COc1ccc(Cl)cc1[C@@H](C)O
InChIInChI=1S/C13H19ClO3/c1-8(2)12(16)7-17-13-5-4-10(14)6-11(13)9(3)15/h4-6,8-9,12,15-16H,7H2,1-3H3/t9-,12?/m1/s1
InChIKeyKDJDOQUJYVLBLX-PKEIRNPWSA-N
XLogP2.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol
CID 104881539
(1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol
CID 78931429
(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392
(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol
CID 104648019
(1S)-1-[5-chloro-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113981
(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol
CID 78931460
(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
CID 63364452
1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106991081
(1S)-1-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]ethanol
CID 78944605
(1S)-1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533695
(1S)-1-(5-chloro-2-hexoxyphenyl)ethanol
CID 78931549
(1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol
CID 78931515

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol?
The IUPAC name of 1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol (CID 114249646) is 1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol?
The canonical SMILES for 1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol is CC(C)C(O)COc1ccc(Cl)cc1[C@@H](C)O.
What is the InChIKey of 1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol?
The InChIKey is KDJDOQUJYVLBLX-PKEIRNPWSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-8(2)12(16)7-17-13-5-4-10(14)6-11(13)9(3)15/h4-6,8-9,12,15-16H,7H2,1-3H3/t9-,12?/m1/s1.
What are the key properties of 1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol?
1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol has a molecular weight of 258.74 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol is sourced from PubChem (CID 114249646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).