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

C14H19N3O — CID 3695410

IUPAC1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCc1nc(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)
InChIKeyAKMHGULJOWNTHI-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.80
Rot. Bonds4

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

1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 3695410) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID3695410
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCc1nc(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)
InChIKeyAKMHGULJOWNTHI-UHFFFAOYSA-N
XLogP1.80
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 3695410) is 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCc1nc(NCCO)c(C#N)c2c1CCCC2.
What is the InChIKey of 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is AKMHGULJOWNTHI-UHFFFAOYSA-N. 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).
What are the key properties of 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 3695410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).