3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid

C14H15NO3 — CID 117181152

IUPAC3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cccc2c(CNC3CCC3)coc12
InChIInChI=1S/C14H15NO3/c16-14(17)12-6-2-5-11-9(8-18-13(11)12)7-15-10-3-1-4-10/h2,5-6,8,10,15H,1,3-4,7H2,(H,16,17)
InChIKeyXTMYQMQSUBHXAM-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.77
Rot. Bonds4

About 3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid

3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid (PubChem CID 117181152) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid
PubChem CID117181152
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cccc2c(CNC3CCC3)coc12
InChIInChI=1S/C14H15NO3/c16-14(17)12-6-2-5-11-9(8-18-13(11)12)7-15-10-3-1-4-10/h2,5-6,8,10,15H,1,3-4,7H2,(H,16,17)
InChIKeyXTMYQMQSUBHXAM-UHFFFAOYSA-N
XLogP2.77
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
2-[(cyclobutylamino)methyl]-5-methylbenzoic acid
CID 117220813
3-methyl-1-benzofuran-7-carboxylic acid
CID 15643781
3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid
CID 117181179
3-[(cyclobutylamino)methyl]-1-benzofuran-4-ol
CID 117170251
3-[(4-fluorophenoxy)methyl]-1-benzofuran-7-carboxylic acid
CID 117181176
2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
CID 102081252
N-[(5-chloro-1-benzofuran-3-yl)methyl]cyclobutanamine
CID 117174185
2-(1-benzofuran-3-yl)-N-cyclopentylacetamide
CID 110848759
2-[2-(cyclopentylamino)ethyl]benzoic acid
CID 82934034
2-[(oxolan-3-ylamino)methyl]benzoic acid
CID 103258434

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid?
The IUPAC name of 3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid (CID 117181152) is 3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid is O=C(O)c1cccc2c(CNC3CCC3)coc12.
What is the InChIKey of 3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid?
The InChIKey is XTMYQMQSUBHXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-14(17)12-6-2-5-11-9(8-18-13(11)12)7-15-10-3-1-4-10/h2,5-6,8,10,15H,1,3-4,7H2,(H,16,17).
What are the key properties of 3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid?
3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 117181152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).