7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C14H19NO2 — CID 13406802

IUPAC7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCCCCc1ccc2c(c1)CNC(C(=O)O)C2
InChIInChI=1S/C14H19NO2/c1-2-3-4-10-5-6-11-8-13(14(16)17)15-9-12(11)7-10/h5-7,13,15H,2-4,8-9H2,1H3,(H,16,17)
InChIKeyHBAKEHMNJFZBEZ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.13
Rot. Bonds4

About 7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 13406802) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID13406802
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCCCCc1ccc2c(c1)CNC(C(=O)O)C2
InChIInChI=1S/C14H19NO2/c1-2-3-4-10-5-6-11-8-13(14(16)17)15-9-12(11)7-10/h5-7,13,15H,2-4,8-9H2,1H3,(H,16,17)
InChIKeyHBAKEHMNJFZBEZ-UHFFFAOYSA-N
XLogP2.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 70073886
(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2733173
(3R)-7-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 18392778
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 142501010
(3R)-6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 86316644
(3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 141182684
(3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896108
(3R)-N-(2-amino-2-oxoethyl)-N-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61163753
7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 151735343
5-butyl-2,3-dihydro-1H-indol-2-ol
CID 141157926
5-(4-butylphenyl)pyrazolidine-3-carboxylic acid
CID 122363010

Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 13406802) is 7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is CCCCc1ccc2c(c1)CNC(C(=O)O)C2.
What is the InChIKey of 7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is HBAKEHMNJFZBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-3-4-10-5-6-11-8-13(14(16)17)15-9-12(11)7-10/h5-7,13,15H,2-4,8-9H2,1H3,(H,16,17).
What are the key properties of 7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 233.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 13406802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).