4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid

C17H21NO3 — CID 79530100

IUPAC4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2cc3ccccc3o2)CC1
InChIInChI=1S/C17H21NO3/c19-17(20)13-7-5-12(6-8-13)10-18-11-15-9-14-3-1-2-4-16(14)21-15/h1-4,9,12-13,18H,5-8,10-11H2,(H,19,20)
InChIKeyWTJNFDPMILQZJU-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.41
Rot. Bonds5

About 4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid

4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79530100) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79530100
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2cc3ccccc3o2)CC1
InChIInChI=1S/C17H21NO3/c19-17(20)13-7-5-12(6-8-13)10-18-11-15-9-14-3-1-2-4-16(14)21-15/h1-4,9,12-13,18H,5-8,10-11H2,(H,19,20)
InChIKeyWTJNFDPMILQZJU-UHFFFAOYSA-N
XLogP3.41
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzofuran-2-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451959
4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79531580
1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122003126
N-(1-benzofuran-2-ylmethyl)-2-cyclohexylethanamine
CID 63448343
4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532069
4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5019663
N-(1-benzofuran-2-ylmethyl)-2-cyclopropylpropan-1-amine
CID 115592636
4-[[(3-cyclopropylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79971547
N-(1-benzofuran-2-ylmethyl)-2-cyclohexyloxyacetamide
CID 87001290
N-[1-(1-benzofuran-2-yl)propan-2-yl]cyclopropanecarboxamide
CID 119104139
3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid
CID 18376227
ethyl 3-(1-benzofuran-2-ylmethylamino)propanoate
CID 53397244

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid (CID 79530100) is 4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2cc3ccccc3o2)CC1.
What is the InChIKey of 4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WTJNFDPMILQZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-17(20)13-7-5-12(6-8-13)10-18-11-15-9-14-3-1-2-4-16(14)21-15/h1-4,9,12-13,18H,5-8,10-11H2,(H,19,20).
What are the key properties of 4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79530100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).