2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

C12H15ClO3 — CID 139270622

IUPAC2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
SMILESCC1(C)OCc2cc(C(O)CCl)ccc2O1
InChIInChI=1S/C12H15ClO3/c1-12(2)15-7-9-5-8(10(14)6-13)3-4-11(9)16-12/h3-5,10,14H,6-7H2,1-2H3
InChIKeyADSFGQGNSRCBHV-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.60
Rot. Bonds2

About 2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (PubChem CID 139270622) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.

Molecular Properties

Compound Name2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
PubChem CID139270622
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
SMILESCC1(C)OCc2cc(C(O)CCl)ccc2O1
InChIInChI=1S/C12H15ClO3/c1-12(2)15-7-9-5-8(10(14)6-13)3-4-11(9)16-12/h3-5,10,14H,6-7H2,1-2H3
InChIKeyADSFGQGNSRCBHV-UHFFFAOYSA-N
XLogP2.60
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(1S)-2-amino-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 11615507
(1R)-2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 25098927
2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 13375620
1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol
CID 22987273
1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol
CID 140709034
2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 70951555
(1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 174726660
(R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol
CID 10936864
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
CID 69438540
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[3-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
CID 69435669
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol
CID 46833993
(1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 69385001

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The IUPAC name of 2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (CID 139270622) is 2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.
What is the SMILES notation for 2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The canonical SMILES for 2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is CC1(C)OCc2cc(C(O)CCl)ccc2O1.
What is the InChIKey of 2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The InChIKey is ADSFGQGNSRCBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-12(2)15-7-9-5-8(10(14)6-13)3-4-11(9)16-12/h3-5,10,14H,6-7H2,1-2H3.
What are the key properties of 2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol has a molecular weight of 242.70 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 139270622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).