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

C16H23N3O — CID 2914707

IUPAC1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCCCc1nc(NCCO)c(C#N)c2c1CCCC2
InChIInChI=1S/C16H23N3O/c1-2-3-8-15-13-7-5-4-6-12(13)14(11-17)16(19-15)18-9-10-20/h20H,2-10H2,1H3,(H,18,19)
InChIKeyHKUVCNAAVYKKAI-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.58
Rot. Bonds6

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

1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 2914707) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID2914707
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCCCc1nc(NCCO)c(C#N)c2c1CCCC2
InChIInChI=1S/C16H23N3O/c1-2-3-8-15-13-7-5-4-6-12(13)14(11-17)16(19-15)18-9-10-20/h20H,2-10H2,1H3,(H,18,19)
InChIKeyHKUVCNAAVYKKAI-UHFFFAOYSA-N
XLogP2.58
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 2914707) is 1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCCCc1nc(NCCO)c(C#N)c2c1CCCC2.
What is the InChIKey of 1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is HKUVCNAAVYKKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-3-8-15-13-7-5-4-6-12(13)14(11-17)16(19-15)18-9-10-20/h20H,2-10H2,1H3,(H,18,19).
What are the key properties of 1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 2914707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).