(3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C15H22N2O2 — CID 54185238

IUPAC(3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCC(C)(CN)COC(=O)C1NCCc2ccccc21
InChIInChI=1S/C15H22N2O2/c1-15(2,9-16)10-19-14(18)13-12-6-4-3-5-11(12)7-8-17-13/h3-6,13,17H,7-10,16H2,1-2H3
InChIKeyPEQKNRBWGKROEJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.40
Rot. Bonds4

About (3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate

(3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 54185238) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Name(3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID54185238
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCC(C)(CN)COC(=O)C1NCCc2ccccc21
InChIInChI=1S/C15H22N2O2/c1-15(2,9-16)10-19-14(18)13-12-6-4-3-5-11(12)7-8-17-13/h3-6,13,17H,7-10,16H2,1-2H3
InChIKeyPEQKNRBWGKROEJ-UHFFFAOYSA-N
XLogP1.40
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate 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 (3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of (3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 54185238) is (3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for (3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for (3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate is CC(C)(CN)COC(=O)C1NCCc2ccccc21.
What is the InChIKey of (3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is PEQKNRBWGKROEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,9-16)10-19-14(18)13-12-6-4-3-5-11(12)7-8-17-13/h3-6,13,17H,7-10,16H2,1-2H3.
What are the key properties of (3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
(3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 54185238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).