2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid

C16H19NO4 — CID 166267884

IUPAC2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid
SMILESCOc1ccc([C@H](C)NCc2ccoc2C)cc1C(=O)O
InChIInChI=1S/C16H19NO4/c1-10(17-9-13-6-7-21-11(13)2)12-4-5-15(20-3)14(8-12)16(18)19/h4-8,10,17H,9H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyREFZWADKKIQBTJ-JTQLQIEISA-N
MW289.33 g/mol
LogP3.15
Rot. Bonds6

About 2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid

2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid (PubChem CID 166267884) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid
PubChem CID166267884
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid
SMILESCOc1ccc([C@H](C)NCc2ccoc2C)cc1C(=O)O
InChIInChI=1S/C16H19NO4/c1-10(17-9-13-6-7-21-11(13)2)12-4-5-15(20-3)14(8-12)16(18)19/h4-8,10,17H,9H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyREFZWADKKIQBTJ-JTQLQIEISA-N
XLogP3.15
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid
CID 166263940
2-(4-methoxyphenyl)-2-[(2-methylfuran-3-yl)methylamino]acetic acid
CID 166253361
3-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 103258080
2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103258081
5-(1-aminoethyl)-2-methoxybenzoic acid
CID 105448790
3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 103245714
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81349676
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 60945297
methyl 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylate
CID 81367682
2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258886
5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103258045
methyl 3-[[1-(3-methoxyphenyl)ethylamino]methyl]furan-2-carboxylate
CID 60944540

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid (CID 166267884) is 2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid is COc1ccc([C@H](C)NCc2ccoc2C)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid?
The InChIKey is REFZWADKKIQBTJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19NO4/c1-10(17-9-13-6-7-21-11(13)2)12-4-5-15(20-3)14(8-12)16(18)19/h4-8,10,17H,9H2,1-3H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid?
2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid is sourced from PubChem (CID 166267884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).