1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

C14H20N3O+ — CID 7045285

IUPAC1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
SMILESCCc1[nH+]c(NCCO)c(C#N)c2c1CCCC2
InChIInChI=1S/C14H19N3O/c1-2-13-11-6-4-3-5-10(11)12(9-15)14(17-13)16-7-8-18/h18H,2-8H2,1H3,(H,16,17)/p+1
InChIKeyAKMHGULJOWNTHI-UHFFFAOYSA-O
MW246.33 g/mol
LogP1.22
Rot. Bonds4

About 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile (PubChem CID 7045285) has the molecular formula C14H20N3O+ and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
PubChem CID7045285
Molecular FormulaC14H20N3O+
Molecular Weight246.33 g/mol
Exact Mass246.16
IUPAC Name1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
SMILESCCc1[nH+]c(NCCO)c(C#N)c2c1CCCC2
InChIInChI=1S/C14H19N3O/c1-2-13-11-6-4-3-5-10(11)12(9-15)14(17-13)16-7-8-18/h18H,2-8H2,1H3,(H,16,17)/p+1
InChIKeyAKMHGULJOWNTHI-UHFFFAOYSA-O
XLogP1.22
TPSA70.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
CID 7125794
3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3797618
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
CID 4747408
8-ethyl-3,3-dimethyl-6-(2-methylpropylamino)-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile
CID 6937082
2-(ethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 57355508
1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 4662643
8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile
CID 7045283
3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
CID 7013262
2-fluoro-4-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 175452191
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide
CID 82358522
3-(2-hydroxyethylamino)-7-methyl-1-pyrrolidin-1-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 4885917
1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile
CID 22157187

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The IUPAC name of 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile (CID 7045285) is 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile.
What is the SMILES notation for 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The canonical SMILES for 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile is CCc1[nH+]c(NCCO)c(C#N)c2c1CCCC2.
What is the InChIKey of 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The InChIKey is AKMHGULJOWNTHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N3O/c1-2-13-11-6-4-3-5-10(11)12(9-15)14(17-13)16-7-8-18/h18H,2-8H2,1H3,(H,16,17)/p+1.
What are the key properties of 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile has a molecular weight of 246.33 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile is sourced from PubChem (CID 7045285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).