4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid

C14H15NO4 — CID 64578614

IUPAC4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1ccc(CO)o1
InChIInChI=1S/C14H15NO4/c1-9-6-10(14(17)18)2-5-13(9)15-7-11-3-4-12(8-16)19-11/h2-6,15-16H,7-8H2,1H3,(H,17,18)
InChIKeyJPLIUDZFXLMPFC-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.39
Rot. Bonds5

About 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid

4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid (PubChem CID 64578614) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
PubChem CID64578614
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1ccc(CO)o1
InChIInChI=1S/C14H15NO4/c1-9-6-10(14(17)18)2-5-13(9)15-7-11-3-4-12(8-16)19-11/h2-6,15-16H,7-8H2,1H3,(H,17,18)
InChIKeyJPLIUDZFXLMPFC-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

4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid
CID 43736002
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 17058404
3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid
CID 55081894
4-[(5-bromofuran-2-yl)methylamino]-N,3-dimethylbenzamide
CID 43740112
[5-[(4,5-dimethoxy-2-methylanilino)methyl]furan-2-yl]methanol
CID 64580358
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
CID 64578617
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid
CID 106148767

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid (CID 64578614) is 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1ccc(CO)o1.
What is the InChIKey of 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid?
The InChIKey is JPLIUDZFXLMPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9-6-10(14(17)18)2-5-13(9)15-7-11-3-4-12(8-16)19-11/h2-6,15-16H,7-8H2,1H3,(H,17,18).
What are the key properties of 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid?
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-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 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 64578614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).