5-(2-methylpropyl)-4a,8a-dihydroisoquinoline

C13H17N — CID 135200694

IUPAC5-(2-methylpropyl)-4a,8a-dihydroisoquinoline
SMILESCC(C)CC1=CC=CC2C=NC=CC12
InChIInChI=1S/C13H17N/c1-10(2)8-11-4-3-5-12-9-14-7-6-13(11)12/h3-7,9-10,12-13H,8H2,1-2H3
InChIKeyOZMNQOOGNWFPRK-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.36
Rot. Bonds2

About 5-(2-methylpropyl)-4a,8a-dihydroisoquinoline

5-(2-methylpropyl)-4a,8a-dihydroisoquinoline (PubChem CID 135200694) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 5-(2-methylpropyl)-4a,8a-dihydroisoquinoline.

Molecular Properties

Compound Name5-(2-methylpropyl)-4a,8a-dihydroisoquinoline
PubChem CID135200694
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name5-(2-methylpropyl)-4a,8a-dihydroisoquinoline
SMILESCC(C)CC1=CC=CC2C=NC=CC12
InChIInChI=1S/C13H17N/c1-10(2)8-11-4-3-5-12-9-14-7-6-13(11)12/h3-7,9-10,12-13H,8H2,1-2H3
InChIKeyOZMNQOOGNWFPRK-UHFFFAOYSA-N
XLogP3.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-(2-methylpropyl)-4a,8a-dihydroisoquinoline 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 5-(2-methylpropyl)-4a,8a-dihydroisoquinoline?
The IUPAC name of 5-(2-methylpropyl)-4a,8a-dihydroisoquinoline (CID 135200694) is 5-(2-methylpropyl)-4a,8a-dihydroisoquinoline.
What is the SMILES notation for 5-(2-methylpropyl)-4a,8a-dihydroisoquinoline?
The canonical SMILES for 5-(2-methylpropyl)-4a,8a-dihydroisoquinoline is CC(C)CC1=CC=CC2C=NC=CC12.
What is the InChIKey of 5-(2-methylpropyl)-4a,8a-dihydroisoquinoline?
The InChIKey is OZMNQOOGNWFPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-10(2)8-11-4-3-5-12-9-14-7-6-13(11)12/h3-7,9-10,12-13H,8H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-4a,8a-dihydroisoquinoline?
5-(2-methylpropyl)-4a,8a-dihydroisoquinoline has a molecular weight of 187.29 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-4a,8a-dihydroisoquinoline is sourced from PubChem (CID 135200694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).