2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C14H19NO2 — CID 104559327

IUPAC2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCCCN1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C14H19NO2/c1-2-3-8-15-9-7-12-11(10-15)5-4-6-13(12)14(16)17/h4-6H,2-3,7-10H2,1H3,(H,16,17)
InChIKeyLRVOXTCHWAZVBU-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.54
Rot. Bonds4

About 2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559327) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559327
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCCCN1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C14H19NO2/c1-2-3-8-15-9-7-12-11(10-15)5-4-6-13(12)14(16)17/h4-6H,2-3,7-10H2,1H3,(H,16,17)
InChIKeyLRVOXTCHWAZVBU-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113473925
2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559322
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
2-(2-butylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557666
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559511
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559311
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559474

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559327) is 2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CCCCN1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is LRVOXTCHWAZVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-3-8-15-9-7-12-11(10-15)5-4-6-13(12)14(16)17/h4-6H,2-3,7-10H2,1H3,(H,16,17).
What are the key properties of 2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 233.31 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-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).