4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid

C14H15NO3 — CID 61422241

IUPAC4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)Cc1ccoc1
InChIInChI=1S/C14H15NO3/c1-15(9-12-6-7-18-10-12)8-11-2-4-13(5-3-11)14(16)17/h2-7,10H,8-9H2,1H3,(H,16,17)
InChIKeyCYKCICOCXNOQJI-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.61
Rot. Bonds5

About 4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid

4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid (PubChem CID 61422241) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
PubChem CID61422241
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)Cc1ccoc1
InChIInChI=1S/C14H15NO3/c1-15(9-12-6-7-18-10-12)8-11-2-4-13(5-3-11)14(16)17/h2-7,10H,8-9H2,1H3,(H,16,17)
InChIKeyCYKCICOCXNOQJI-UHFFFAOYSA-N
XLogP2.61
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]acetic acid
CID 122561799
[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid
CID 54970779
5-[[furan-3-ylmethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339367
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid
CID 62271233
2-[furan-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 61426806
4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
CID 81113392
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
CID 70353921
N-(furan-3-ylmethyl)-N,4-dimethylbenzamide
CID 110868919
4-[2-[furan-3-ylmethyl(methyl)amino]acetyl]benzonitrile
CID 62034806
1-[furan-3-ylmethyl(methyl)amino]propan-2-ol
CID 61422954
(2S)-1-[furan-3-ylmethyl(methyl)amino]propan-2-ol
CID 106932749

Frequently Asked Questions

What is the IUPAC name of 4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid (CID 61422241) is 4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)Cc1ccoc1.
What is the InChIKey of 4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid?
The InChIKey is CYKCICOCXNOQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-15(9-12-6-7-18-10-12)8-11-2-4-13(5-3-11)14(16)17/h2-7,10H,8-9H2,1H3,(H,16,17).
What are the key properties of 4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid?
4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 61422241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).