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

C15H21NO2 — CID 62271000

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid
SMILESCCC(C)(CN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C15H21NO2/c1-3-15(2,14(17)18)11-16-9-8-12-6-4-5-7-13(12)10-16/h4-7H,3,8-11H2,1-2H3,(H,17,18)
InChIKeyFNNWHJDJTDZVSB-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.55
Rot. Bonds4

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

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid (PubChem CID 62271000) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid
PubChem CID62271000
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid
SMILESCCC(C)(CN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C15H21NO2/c1-3-15(2,14(17)18)11-16-9-8-12-6-4-5-7-13(12)10-16/h4-7H,3,8-11H2,1-2H3,(H,17,18)
InChIKeyFNNWHJDJTDZVSB-UHFFFAOYSA-N
XLogP2.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal
CID 62277527
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid
CID 106713887
2-methyl-2-[(3-phenylpyrrolidin-1-yl)methyl]butanoic acid
CID 62272328
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]benzenesulfonamide
CID 2314619
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylpentan-1-amine
CID 62263973
ethyl 2-amino-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 63906631
methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate
CID 79619970
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid
CID 77076186
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024556
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid (CID 62271000) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid is CCC(C)(CN1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid?
The InChIKey is FNNWHJDJTDZVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-15(2,14(17)18)11-16-9-8-12-6-4-5-7-13(12)10-16/h4-7H,3,8-11H2,1-2H3,(H,17,18).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid is sourced from PubChem (CID 62271000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).