2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C13H17N3O — CID 54940405

IUPAC2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1NCCCO)CCCC2
InChIInChI=1S/C13H17N3O/c14-9-11-8-10-4-1-2-5-12(10)16-13(11)15-6-3-7-17/h8,17H,1-7H2,(H,15,16)
InChIKeyZXSWRLFWZGJAID-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.63
Rot. Bonds4

About 2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 54940405) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID54940405
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1NCCCO)CCCC2
InChIInChI=1S/C13H17N3O/c14-9-11-8-10-4-1-2-5-12(10)16-13(11)15-6-3-7-17/h8,17H,1-7H2,(H,15,16)
InChIKeyZXSWRLFWZGJAID-UHFFFAOYSA-N
XLogP1.63
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 54940405) is 2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1NCCCO)CCCC2.
What is the InChIKey of 2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ZXSWRLFWZGJAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-9-11-8-10-4-1-2-5-12(10)16-13(11)15-6-3-7-17/h8,17H,1-7H2,(H,15,16).
What are the key properties of 2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 54940405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).