3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid

C14H15NO4 — CID 64578617

IUPAC3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2ccc(CO)o2)cccc1C(=O)O
InChIInChI=1S/C14H15NO4/c1-9-12(14(17)18)3-2-4-13(9)15-7-10-5-6-11(8-16)19-10/h2-6,15-16H,7-8H2,1H3,(H,17,18)
InChIKeyJDURDIDPTKUUOH-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.39
Rot. Bonds5

About 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid

3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid (PubChem CID 64578617) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
PubChem CID64578617
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2ccc(CO)o2)cccc1C(=O)O
InChIInChI=1S/C14H15NO4/c1-9-12(14(17)18)3-2-4-13(9)15-7-10-5-6-11(8-16)19-10/h2-6,15-16H,7-8H2,1H3,(H,17,18)
InChIKeyJDURDIDPTKUUOH-UHFFFAOYSA-N
XLogP2.39
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
CID 64580704
3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
CID 43737265
3-[(5-ethylfuran-2-yl)methylamino]-N,2-dimethylbenzamide
CID 62345277
methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate
CID 43714420
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
CID 55025823
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
CID 106528386
3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
CID 43737378
2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
CID 17058216
5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid
CID 146136649
2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid
CID 43737364

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid (CID 64578617) is 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid is Cc1c(NCc2ccc(CO)o2)cccc1C(=O)O.
What is the InChIKey of 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid?
The InChIKey is JDURDIDPTKUUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9-12(14(17)18)3-2-4-13(9)15-7-10-5-6-11(8-16)19-10/h2-6,15-16H,7-8H2,1H3,(H,17,18).
What are the key properties of 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid?
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 64578617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).