2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H21NO2 — CID 62875851

IUPAC2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCC(C)CN1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C15H21NO2/c1-3-11(2)9-16-10-13-7-5-4-6-12(13)8-14(16)15(17)18/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyCRXIPWOUOGPHBL-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.54
Rot. Bonds4

About 2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 62875851) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID62875851
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCC(C)CN1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C15H21NO2/c1-3-11(2)9-16-10-13-7-5-4-6-12(13)8-14(16)15(17)18/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyCRXIPWOUOGPHBL-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895934
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58995626
2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061972
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440812
2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65098403
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
2-(3-ethyl-4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195713

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 62875851) is 2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCC(C)CN1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is CRXIPWOUOGPHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-11(2)9-16-10-13-7-5-4-6-12(13)8-14(16)15(17)18/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 62875851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).