2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole

C12H17NO2 — CID 66223848

IUPAC2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole
SMILESCOC(CN1Cc2ccccc2C1)OC
InChIInChI=1S/C12H17NO2/c1-14-12(15-2)9-13-7-10-5-3-4-6-11(10)8-13/h3-6,12H,7-9H2,1-2H3
InChIKeyQWDQPGAHCGVYDZ-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.62
Rot. Bonds4

About 2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole

2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole (PubChem CID 66223848) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole
PubChem CID66223848
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole
SMILESCOC(CN1Cc2ccccc2C1)OC
InChIInChI=1S/C12H17NO2/c1-14-12(15-2)9-13-7-10-5-3-4-6-11(10)8-13/h3-6,12H,7-9H2,1-2H3
InChIKeyQWDQPGAHCGVYDZ-UHFFFAOYSA-N
XLogP1.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-diethoxyethyl)-1,3-dihydroisoindole
CID 63617166
2-(1,3-dihydroisoindol-2-yl)-1-(2-methoxyphenyl)ethanol
CID 62231982
1-(1,3-dihydroisoindol-2-yl)-N-ethylpropan-2-amine
CID 62205194
1-(1,3-dihydroisoindol-2-yl)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106991981
2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole
CID 65015648
1-(1,3-dihydroisoindol-2-yl)-N,3,3-trimethylbutan-2-amine
CID 62204648
2-(1,3-dihydroisoindol-2-yl)-1-(3-methoxyphenyl)ethanol
CID 62231335
2-amino-3-(1,3-dihydroisoindol-2-yl)propan-1-ol
CID 64788964
3-(1,3-dihydroisoindol-2-yl)-2-methyl-1-phenylpropan-1-amine
CID 62619441
2-[(E)-but-2-enyl]-1,3-dihydroisoindole
CID 131234693
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine
CID 66179221
3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propan-1-ol
CID 64786248

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole?
The IUPAC name of 2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole (CID 66223848) is 2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole is COC(CN1Cc2ccccc2C1)OC.
What is the InChIKey of 2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole?
The InChIKey is QWDQPGAHCGVYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-14-12(15-2)9-13-7-10-5-3-4-6-11(10)8-13/h3-6,12H,7-9H2,1-2H3.
What are the key properties of 2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole?
2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole has a molecular weight of 207.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethyl)-1,3-dihydroisoindole is sourced from PubChem (CID 66223848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).