6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C14H20N2O2 — CID 68735390

IUPAC6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)C1c2ccc(N)cc2CCN1C(=O)O
InChIInChI=1S/C14H20N2O2/c1-14(2,3)12-11-5-4-10(15)8-9(11)6-7-16(12)13(17)18/h4-5,8,12H,6-7,15H2,1-3H3,(H,17,18)
InChIKeyGVZHERFVFFUYCU-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.89
Rot. Bonds

About 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 68735390) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID68735390
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)C1c2ccc(N)cc2CCN1C(=O)O
InChIInChI=1S/C14H20N2O2/c1-14(2,3)12-11-5-4-10(15)8-9(11)6-7-16(12)13(17)18/h4-5,8,12H,6-7,15H2,1-3H3,(H,17,18)
InChIKeyGVZHERFVFFUYCU-UHFFFAOYSA-N
XLogP2.89
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid 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 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 68735390) is 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)(C)C1c2ccc(N)cc2CCN1C(=O)O.
What is the InChIKey of 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is GVZHERFVFFUYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)12-11-5-4-10(15)8-9(11)6-7-16(12)13(17)18/h4-5,8,12H,6-7,15H2,1-3H3,(H,17,18).
What are the key properties of 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 248.33 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 68735390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).