7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline

C13H19N — CID 82125519

IUPAC7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
SMILESCCc1ccc2c(c1)CNC(C)(C)C2
InChIInChI=1S/C13H19N/c1-4-10-5-6-11-8-13(2,3)14-9-12(11)7-10/h5-7,14H,4,8-9H2,1-3H3
InChIKeyVXAQOXAKOUJZKQ-UHFFFAOYSA-N
MW189.30 g/mol
LogP2.67
Rot. Bonds1

About 7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline

7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline (PubChem CID 82125519) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
PubChem CID82125519
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
SMILESCCc1ccc2c(c1)CNC(C)(C)C2
InChIInChI=1S/C13H19N/c1-4-10-5-6-11-8-13(2,3)14-9-12(11)7-10/h5-7,14H,4,8-9H2,1-3H3
InChIKeyVXAQOXAKOUJZKQ-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline 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 7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline (CID 82125519) is 7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline is CCc1ccc2c(c1)CNC(C)(C)C2.
What is the InChIKey of 7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
The InChIKey is VXAQOXAKOUJZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-4-10-5-6-11-8-13(2,3)14-9-12(11)7-10/h5-7,14H,4,8-9H2,1-3H3.
What are the key properties of 7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline has a molecular weight of 189.30 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3,3-dimethyl-2,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 82125519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).