2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile

C15H21N2O2+ — CID 7157148

IUPAC2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile
SMILESCCOc1cc2c(cc1OCC)[C@@H](CC#N)[NH2+]CC2
InChIInChI=1S/C15H20N2O2/c1-3-18-14-9-11-6-8-17-13(5-7-16)12(11)10-15(14)19-4-2/h9-10,13,17H,3-6,8H2,1-2H3/p+1/t13-/m1/s1
InChIKeySMZBYPCVZWQVMG-CYBMUJFWSA-O
MW261.34 g/mol
LogP1.56
Rot. Bonds5

About 2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile

2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile (PubChem CID 7157148) has the molecular formula C15H21N2O2+ and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile
PubChem CID7157148
Molecular FormulaC15H21N2O2+
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile
SMILESCCOc1cc2c(cc1OCC)[C@@H](CC#N)[NH2+]CC2
InChIInChI=1S/C15H20N2O2/c1-3-18-14-9-11-6-8-17-13(5-7-16)12(11)10-15(14)19-4-2/h9-10,13,17H,3-6,8H2,1-2H3/p+1/t13-/m1/s1
InChIKeySMZBYPCVZWQVMG-CYBMUJFWSA-O
XLogP1.56
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
CID 7157147
(1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919756
(1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919732
(1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6973816
(1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6929299
(1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6960946
(1S)-6,7-diethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 7157327
5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 4918984
6,7-diethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 55109039
5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62735463
6,7-diethoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 82027305
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
CID 7157143

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile?
The IUPAC name of 2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile (CID 7157148) is 2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile?
The canonical SMILES for 2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile is CCOc1cc2c(cc1OCC)[C@@H](CC#N)[NH2+]CC2.
What is the InChIKey of 2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile?
The InChIKey is SMZBYPCVZWQVMG-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H20N2O2/c1-3-18-14-9-11-6-8-17-13(5-7-16)12(11)10-15(14)19-4-2/h9-10,13,17H,3-6,8H2,1-2H3/p+1/t13-/m1/s1.
What are the key properties of 2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile?
2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile has a molecular weight of 261.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile is sourced from PubChem (CID 7157148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).