3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid

C15H17NO4 — CID 63742283

IUPAC3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
SMILESCCc1ccc(CNc2cc(C(=O)O)ccc2OC)o1
InChIInChI=1S/C15H17NO4/c1-3-11-5-6-12(20-11)9-16-13-8-10(15(17)18)4-7-14(13)19-2/h4-8,16H,3,9H2,1-2H3,(H,17,18)
InChIKeyPNVMRQKVGSDIRM-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.16
Rot. Bonds6

About 3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid

3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid (PubChem CID 63742283) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
PubChem CID63742283
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
SMILESCCc1ccc(CNc2cc(C(=O)O)ccc2OC)o1
InChIInChI=1S/C15H17NO4/c1-3-11-5-6-12(20-11)9-16-13-8-10(15(17)18)4-7-14(13)19-2/h4-8,16H,3,9H2,1-2H3,(H,17,18)
InChIKeyPNVMRQKVGSDIRM-UHFFFAOYSA-N
XLogP3.16
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742467
4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid
CID 63744142
5-tert-butyl-N-[(5-ethylfuran-2-yl)methyl]-2-methoxyaniline
CID 63426533
3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058730
3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058773
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid
CID 63742291
5-[(dimethylamino)methyl]-N-[(5-ethylfuran-2-yl)methyl]-2-methoxyaniline
CID 62346152
5-chloro-N-[(5-ethylfuran-2-yl)methyl]-2,4-dimethoxyaniline
CID 62344876
5-[(5-carbamoyl-2-methoxyanilino)methyl]furan-3-carboxylic acid
CID 104608517
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid
CID 17058715
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059836

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid (CID 63742283) is 3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid is CCc1ccc(CNc2cc(C(=O)O)ccc2OC)o1.
What is the InChIKey of 3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid?
The InChIKey is PNVMRQKVGSDIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-11-5-6-12(20-11)9-16-13-8-10(15(17)18)4-7-14(13)19-2/h4-8,16H,3,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid?
3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid has a molecular weight of 275.30 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 63742283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).