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

C16H23N3O — CID 4220517

IUPAC3-(3-hydroxypropylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCC(C)c1nc(NCCCO)c(C#N)c2c1CCCC2
InChIInChI=1S/C16H23N3O/c1-11(2)15-13-7-4-3-6-12(13)14(10-17)16(19-15)18-8-5-9-20/h11,20H,3-9H2,1-2H3,(H,18,19)
InChIKeyIQDINAMKUJNUJS-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.75
Rot. Bonds5

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

3-(3-hydroxypropylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 4220517) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(3-hydroxypropylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxypropylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID4220517
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-(3-hydroxypropylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCC(C)c1nc(NCCCO)c(C#N)c2c1CCCC2
InChIInChI=1S/C16H23N3O/c1-11(2)15-13-7-4-3-6-12(13)14(10-17)16(19-15)18-8-5-9-20/h11,20H,3-9H2,1-2H3,(H,18,19)
InChIKeyIQDINAMKUJNUJS-UHFFFAOYSA-N
XLogP2.75
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.75
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 3-(3-hydroxypropylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-(3-hydroxypropylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 4220517) is 3-(3-hydroxypropylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-(3-hydroxypropylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-(3-hydroxypropylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CC(C)c1nc(NCCCO)c(C#N)c2c1CCCC2.
What is the InChIKey of 3-(3-hydroxypropylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is IQDINAMKUJNUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-11(2)15-13-7-4-3-6-12(13)14(10-17)16(19-15)18-8-5-9-20/h11,20H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-hydroxypropylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-(3-hydroxypropylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 4220517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).