2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid

C17H21NO3 — CID 62273960

IUPAC2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCCCCN(Cc1oc2ccccc2c1C(=O)O)C1CC1
InChIInChI=1S/C17H21NO3/c1-2-3-10-18(12-8-9-12)11-15-16(17(19)20)13-6-4-5-7-14(13)21-15/h4-7,12H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyWTYOGWTVZSGXJN-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.90
Rot. Bonds7

About 2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid

2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 62273960) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
PubChem CID62273960
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCCCCN(Cc1oc2ccccc2c1C(=O)O)C1CC1
InChIInChI=1S/C17H21NO3/c1-2-3-10-18(12-8-9-12)11-15-16(17(19)20)13-6-4-5-7-14(13)21-15/h4-7,12H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyWTYOGWTVZSGXJN-UHFFFAOYSA-N
XLogP3.90
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]cyclopropanamine
CID 62431444
2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103234011
2-[[2-methoxyethyl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 62273605
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 62275310
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(4-hydroxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273423
6-[[butyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid
CID 106904048
2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103266888
2-(2-propoxyethoxymethyl)-1-benzofuran-3-carboxylic acid
CID 63686877
2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273770
2-[(dipropylamino)methyl]-1-benzofuran-3-carbohydrazide
CID 63569026
2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103237803

Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid (CID 62273960) is 2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid is CCCCN(Cc1oc2ccccc2c1C(=O)O)C1CC1.
What is the InChIKey of 2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is WTYOGWTVZSGXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-3-10-18(12-8-9-12)11-15-16(17(19)20)13-6-4-5-7-14(13)21-15/h4-7,12H,2-3,8-11H2,1H3,(H,19,20).
What are the key properties of 2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 62273960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).