1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline

C13H19NO2 — CID 57311823

IUPAC1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOC1Cc2ccccc2C(OCC)N1
InChIInChI=1S/C13H19NO2/c1-3-15-12-9-10-7-5-6-8-11(10)13(14-12)16-4-2/h5-8,12-14H,3-4,9H2,1-2H3
InChIKeyJDTZHHKWWPDVRT-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.23
Rot. Bonds4

About 1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline

1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 57311823) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID57311823
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOC1Cc2ccccc2C(OCC)N1
InChIInChI=1S/C13H19NO2/c1-3-15-12-9-10-7-5-6-8-11(10)13(14-12)16-4-2/h5-8,12-14H,3-4,9H2,1-2H3
InChIKeyJDTZHHKWWPDVRT-UHFFFAOYSA-N
XLogP2.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethoxy-2,3-dihydro-1H-inden-2-ol
CID 12602279
(2R)-1-ethoxy-2-methyl-2,3-dihydro-1H-indene
CID 59880475
1-ethoxy-2-iodo-2,3-dihydro-1H-indene
CID 86218961
(1R,2R)-1-ethoxy-2-iodo-2,3-dihydro-1H-indene
CID 101064194
(1S)-2-azido-1-ethoxy-2,3-dihydro-1H-indene
CID 130277539
(1R,3R)-3-ethyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 101228506
2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide
CID 134925555
2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine
CID 118163190
ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)acetate
CID 15190358
5-ethoxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 2847675
7-hexoxybicyclo[4.2.0]octa-1,3,5-triene
CID 122208722
(2S)-1-methyl-2-pentan-3-yl-2,3-dihydro-1H-indene
CID 163961847

Frequently Asked Questions

What is the IUPAC name of 1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline (CID 57311823) is 1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline is CCOC1Cc2ccccc2C(OCC)N1.
What is the InChIKey of 1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is JDTZHHKWWPDVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-15-12-9-10-7-5-6-8-11(10)13(14-12)16-4-2/h5-8,12-14H,3-4,9H2,1-2H3.
What are the key properties of 1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline?
1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 221.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 57311823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).