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

C15H21N3O — CID 3797618

IUPAC3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCC(C)c1nc(NCCO)c(C#N)c2c1CCCC2
InChIInChI=1S/C15H21N3O/c1-10(2)14-12-6-4-3-5-11(12)13(9-16)15(18-14)17-7-8-19/h10,19H,3-8H2,1-2H3,(H,17,18)
InChIKeyRSCDFKMVAOTJTD-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.36
Rot. Bonds4

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

3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 3797618) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID3797618
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCC(C)c1nc(NCCO)c(C#N)c2c1CCCC2
InChIInChI=1S/C15H21N3O/c1-10(2)14-12-6-4-3-5-11(12)13(9-16)15(18-14)17-7-8-19/h10,19H,3-8H2,1-2H3,(H,17,18)
InChIKeyRSCDFKMVAOTJTD-UHFFFAOYSA-N
XLogP2.36
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 3797618) is 3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CC(C)c1nc(NCCO)c(C#N)c2c1CCCC2.
What is the InChIKey of 3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is RSCDFKMVAOTJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10(2)14-12-6-4-3-5-11(12)13(9-16)15(18-14)17-7-8-19/h10,19H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 3797618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).