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

C15H21N3O — CID 3609961

IUPAC1-ethyl-3-(3-hydroxypropylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCc1nc(NCCCO)c(C#N)c2c1CCCC2
InChIInChI=1S/C15H21N3O/c1-2-14-12-7-4-3-6-11(12)13(10-16)15(18-14)17-8-5-9-19/h19H,2-9H2,1H3,(H,17,18)
InChIKeyHAYDBCWEPQMHSB-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.19
Rot. Bonds5

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

1-ethyl-3-(3-hydroxypropylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 3609961) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxypropylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxypropylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID3609961
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-ethyl-3-(3-hydroxypropylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCc1nc(NCCCO)c(C#N)c2c1CCCC2
InChIInChI=1S/C15H21N3O/c1-2-14-12-7-4-3-6-11(12)13(10-16)15(18-14)17-8-5-9-19/h19H,2-9H2,1H3,(H,17,18)
InChIKeyHAYDBCWEPQMHSB-UHFFFAOYSA-N
XLogP2.19
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxypropylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 1-ethyl-3-(3-hydroxypropylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 3609961) is 1-ethyl-3-(3-hydroxypropylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-ethyl-3-(3-hydroxypropylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 1-ethyl-3-(3-hydroxypropylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCc1nc(NCCCO)c(C#N)c2c1CCCC2.
What is the InChIKey of 1-ethyl-3-(3-hydroxypropylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is HAYDBCWEPQMHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-14-12-7-4-3-6-11(12)13(10-16)15(18-14)17-8-5-9-19/h19H,2-9H2,1H3,(H,17,18).
What are the key properties of 1-ethyl-3-(3-hydroxypropylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
1-ethyl-3-(3-hydroxypropylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxypropylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 3609961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).