4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid

C16H19NO4 — CID 103251242

IUPAC4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(CO)Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-11-13(8-15(21-11)16(19)20)9-17-14(10-18)7-12-5-3-2-4-6-12/h2-6,8,14,17-18H,7,9-10H2,1H3,(H,19,20)
InChIKeyDEQQCGKFGBTUKZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.98
Rot. Bonds7

About 4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid

4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103251242) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103251242
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(CO)Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-11-13(8-15(21-11)16(19)20)9-17-14(10-18)7-12-5-3-2-4-6-12/h2-6,8,14,17-18H,7,9-10H2,1H3,(H,19,20)
InChIKeyDEQQCGKFGBTUKZ-UHFFFAOYSA-N
XLogP1.98
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 5049229
5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
CID 103230800
(2S)-2-[(2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610215
2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-phenylpropan-1-ol
CID 55167666
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 106350966
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103259185
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 102809787
(2S)-2-[(5-fluoro-2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610067
(2S)-2-[(2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 6612703
4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid
CID 122033305
methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate
CID 102673425
(2R)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922945

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid (CID 103251242) is 4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNC(CO)Cc1ccccc1.
What is the InChIKey of 4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is DEQQCGKFGBTUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-13(8-15(21-11)16(19)20)9-17-14(10-18)7-12-5-3-2-4-6-12/h2-6,8,14,17-18H,7,9-10H2,1H3,(H,19,20).
What are the key properties of 4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103251242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).