4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid

C17H22N2O2 — CID 104505244

IUPAC4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1cncc2ccccc12
InChIInChI=1S/C17H22N2O2/c1-13(2)19(9-5-8-17(20)21)12-15-11-18-10-14-6-3-4-7-16(14)15/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,20,21)
InChIKeyOLDSCWQLUZYYFJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.31
Rot. Bonds7

About 4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid

4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid (PubChem CID 104505244) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid
PubChem CID104505244
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1cncc2ccccc12
InChIInChI=1S/C17H22N2O2/c1-13(2)19(9-5-8-17(20)21)12-15-11-18-10-14-6-3-4-7-16(14)15/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,20,21)
InChIKeyOLDSCWQLUZYYFJ-UHFFFAOYSA-N
XLogP3.31
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[propan-2-yl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 60833320
4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid
CID 65058874
4-[(2-chloro-3-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 112652712
4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 104792716
4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60834123
3-[(2-ethylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057399
3-(isoquinolin-4-ylmethylamino)propanoic acid
CID 104503840
4-[2-phenylpropyl(propan-2-yl)amino]butanoic acid
CID 65058347
4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid
CID 65058636
5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid
CID 59419163
4-[2-phenoxyethyl(propan-2-yl)amino]butanoic acid
CID 55027827

Frequently Asked Questions

What is the IUPAC name of 4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid (CID 104505244) is 4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCC(=O)O)Cc1cncc2ccccc12.
What is the InChIKey of 4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid?
The InChIKey is OLDSCWQLUZYYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13(2)19(9-5-8-17(20)21)12-15-11-18-10-14-6-3-4-7-16(14)15/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,20,21).
What are the key properties of 4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid?
4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid has a molecular weight of 286.38 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 104505244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).