3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid

C14H19NO2 — CID 79406087

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1CCc2ccccc2C1
InChIInChI=1S/C14H19NO2/c1-10(14(16)17)11(2)15-8-7-12-5-3-4-6-13(12)9-15/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)
InChIKeyLEFSKLXLOQHCTJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.15
Rot. Bonds3

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid

3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid (PubChem CID 79406087) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid
PubChem CID79406087
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1CCc2ccccc2C1
InChIInChI=1S/C14H19NO2/c1-10(14(16)17)11(2)15-8-7-12-5-3-4-6-13(12)9-15/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)
InChIKeyLEFSKLXLOQHCTJ-UHFFFAOYSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4786224
2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine
CID 16641863
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446966
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide
CID 119583168
N-(2-amino-2-methylpropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 119628097
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
N-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4818280
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 120580789
1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 56819927
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid (CID 79406087) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid is CC(C(=O)O)C(C)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid?
The InChIKey is LEFSKLXLOQHCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(14(16)17)11(2)15-8-7-12-5-3-4-6-13(12)9-15/h3-6,10-11H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid is sourced from PubChem (CID 79406087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).