5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid

C19H21NO4 — CID 166263940

IUPAC5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid
SMILESCOc1ccc([C@H](C)NCc2cccc3c2OCC3)cc1C(=O)O
InChIInChI=1S/C19H21NO4/c1-12(14-6-7-17(23-2)16(10-14)19(21)22)20-11-15-5-3-4-13-8-9-24-18(13)15/h3-7,10,12,20H,8-9,11H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyNFADBTUHDJBGMU-LBPRGKRZSA-N
MW327.38 g/mol
LogP3.18
Rot. Bonds6

About 5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid

5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid (PubChem CID 166263940) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid
PubChem CID166263940
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid
SMILESCOc1ccc([C@H](C)NCc2cccc3c2OCC3)cc1C(=O)O
InChIInChI=1S/C19H21NO4/c1-12(14-6-7-17(23-2)16(10-14)19(21)22)20-11-15-5-3-4-13-8-9-24-18(13)15/h3-7,10,12,20H,8-9,11H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyNFADBTUHDJBGMU-LBPRGKRZSA-N
XLogP3.18
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-[(1S)-1-[(2-methylfuran-3-yl)methylamino]ethyl]benzoic acid
CID 166267884
(1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,4-dimethoxyphenyl)ethanamine
CID 94531089
2,3-dihydro-1-benzofuran-7-yl-(2,5-dimethoxyphenyl)methanone
CID 115814359
5-(1-aminoethyl)-2-methoxybenzoic acid
CID 105448790
2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258886
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 134029103
(1R)-N-[(2-methoxy-5-methylphenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363923
2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258765
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
CID 43723549
N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-5-methoxypyrimidin-4-amine
CID 167927874
N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]propan-2-amine
CID 114746763

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid (CID 166263940) is 5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid is COc1ccc([C@H](C)NCc2cccc3c2OCC3)cc1C(=O)O.
What is the InChIKey of 5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid?
The InChIKey is NFADBTUHDJBGMU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12(14-6-7-17(23-2)16(10-14)19(21)22)20-11-15-5-3-4-13-8-9-24-18(13)15/h3-7,10,12,20H,8-9,11H2,1-2H3,(H,21,22)/t12-/m0/s1.
What are the key properties of 5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid?
5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(2,3-dihydro-1-benzofuran-7-ylmethylamino)ethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 166263940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).