2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline

C15H25N — CID 70584260

IUPAC2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline
SMILESCCCN1C2=CC=CCC2C(C)CC1(C)C
InChIInChI=1S/C15H25N/c1-5-10-16-14-9-7-6-8-13(14)12(2)11-15(16,3)4/h6-7,9,12-13H,5,8,10-11H2,1-4H3
InChIKeyAJXGJOZHXBYDCJ-UHFFFAOYSA-N
MW219.37 g/mol
LogP3.98
Rot. Bonds2

About 2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline

2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline (PubChem CID 70584260) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is 2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline.

Molecular Properties

Compound Name2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline
PubChem CID70584260
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline
SMILESCCCN1C2=CC=CCC2C(C)CC1(C)C
InChIInChI=1S/C15H25N/c1-5-10-16-14-9-7-6-8-13(14)12(2)11-15(16,3)4/h6-7,9,12-13H,5,8,10-11H2,1-4H3
InChIKeyAJXGJOZHXBYDCJ-UHFFFAOYSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline 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 2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline?
The IUPAC name of 2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline (CID 70584260) is 2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline.
What is the SMILES notation for 2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline?
The canonical SMILES for 2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline is CCCN1C2=CC=CCC2C(C)CC1(C)C.
What is the InChIKey of 2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline?
The InChIKey is AJXGJOZHXBYDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N/c1-5-10-16-14-9-7-6-8-13(14)12(2)11-15(16,3)4/h6-7,9,12-13H,5,8,10-11H2,1-4H3.
What are the key properties of 2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline?
2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline has a molecular weight of 219.37 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1-propyl-3,4,4a,5-tetrahydroquinoline is sourced from PubChem (CID 70584260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).