5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid

C16H19NO3 — CID 177038610

IUPAC5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(CNC3CCCC3)cc2c1C(=O)O
InChIInChI=1S/C16H19NO3/c1-10-15(16(18)19)13-8-11(6-7-14(13)20-10)9-17-12-4-2-3-5-12/h6-8,12,17H,2-5,9H2,1H3,(H,18,19)
InChIKeyWKCVNFAZELWGSH-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.47
Rot. Bonds4

About 5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid

5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid (PubChem CID 177038610) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid
PubChem CID177038610
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(CNC3CCCC3)cc2c1C(=O)O
InChIInChI=1S/C16H19NO3/c1-10-15(16(18)19)13-8-11(6-7-14(13)20-10)9-17-12-4-2-3-5-12/h6-8,12,17H,2-5,9H2,1H3,(H,18,19)
InChIKeyWKCVNFAZELWGSH-UHFFFAOYSA-N
XLogP3.47
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methylphenyl)methyl]cyclopentanamine;oxalic acid
CID 163327213
5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 178129111
2-chloro-5-[(cyclopentylamino)methyl]benzoic acid
CID 117221558
4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid
CID 117220016
2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103237803
5-[(cyclopentylamino)methyl]-2-methylphenol
CID 117221552
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
N-cyclohexyl-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 1130073
2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid
CID 28916619
N-[(3-chloro-4-methylphenyl)methyl]cyclohexanamine
CID 63195272
5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221551
2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103234011

Frequently Asked Questions

What is the IUPAC name of 5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid (CID 177038610) is 5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid is Cc1oc2ccc(CNC3CCCC3)cc2c1C(=O)O.
What is the InChIKey of 5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid?
The InChIKey is WKCVNFAZELWGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-15(16(18)19)13-8-11(6-7-14(13)20-10)9-17-12-4-2-3-5-12/h6-8,12,17H,2-5,9H2,1H3,(H,18,19).
What are the key properties of 5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid?
5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 177038610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).