4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid

C20H19NO4 — CID 17056104

IUPAC4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CNCC(O)c3ccccc3)o2)cc1
InChIInChI=1S/C20H19NO4/c22-18(14-4-2-1-3-5-14)13-21-12-17-10-11-19(25-17)15-6-8-16(9-7-15)20(23)24/h1-11,18,21-22H,12-13H2,(H,23,24)
InChIKeyXZKGUENLEJGPDO-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.47
Rot. Bonds7

About 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid

4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid (PubChem CID 17056104) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid
PubChem CID17056104
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CNCC(O)c3ccccc3)o2)cc1
InChIInChI=1S/C20H19NO4/c22-18(14-4-2-1-3-5-14)13-21-12-17-10-11-19(25-17)15-6-8-16(9-7-15)20(23)24/h1-11,18,21-22H,12-13H2,(H,23,24)
InChIKeyXZKGUENLEJGPDO-UHFFFAOYSA-N
XLogP3.47
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-1-phenylethanol;hydrochloride
CID 17332249
4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056129
4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
CID 17056061
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670
2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-1-phenylethanol;hydrochloride
CID 17333046
4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17056120
4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056095
methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate
CID 8636505
methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate
CID 8636916
(1S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylethanol
CID 8636993
4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17056052
(2R)-1-[2-[(5-phenylfuran-2-yl)methylamino]ethylamino]propan-2-ol
CID 8622014

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid (CID 17056104) is 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(CNCC(O)c3ccccc3)o2)cc1.
What is the InChIKey of 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid?
The InChIKey is XZKGUENLEJGPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-18(14-4-2-1-3-5-14)13-21-12-17-10-11-19(25-17)15-6-8-16(9-7-15)20(23)24/h1-11,18,21-22H,12-13H2,(H,23,24).
What are the key properties of 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid?
4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 17056104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).