3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid

C15H21NO4 — CID 115350135

IUPAC3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
SMILESCCNC(CC(=O)O)c1cc2c(cc1OC)CC(C)O2
InChIInChI=1S/C15H21NO4/c1-4-16-12(8-15(17)18)11-7-13-10(5-9(2)20-13)6-14(11)19-3/h6-7,9,12,16H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyDLUGIQCZHHNQBK-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.14
Rot. Bonds6

About 3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid

3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid (PubChem CID 115350135) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
PubChem CID115350135
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
SMILESCCNC(CC(=O)O)c1cc2c(cc1OC)CC(C)O2
InChIInChI=1S/C15H21NO4/c1-4-16-12(8-15(17)18)11-7-13-10(5-9(2)20-13)6-14(11)19-3/h6-7,9,12,16H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyDLUGIQCZHHNQBK-UHFFFAOYSA-N
XLogP2.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115349462
2-(ethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 113291916
3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115350104
methyl 3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-(methylamino)propanoate
CID 115350139
3-(ethylamino)-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 65233872
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(propylamino)acetate
CID 115349864
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
ethyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 115349863
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 113291917
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hexan-1-ol
CID 115349970
2-chloro-N-cyclopropyl-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetamide
CID 115349620
2-(diethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetonitrile
CID 115350025

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid?
The IUPAC name of 3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid (CID 115350135) is 3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid.
What is the SMILES notation for 3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid?
The canonical SMILES for 3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid is CCNC(CC(=O)O)c1cc2c(cc1OC)CC(C)O2.
What is the InChIKey of 3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid?
The InChIKey is DLUGIQCZHHNQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-16-12(8-15(17)18)11-7-13-10(5-9(2)20-13)6-14(11)19-3/h6-7,9,12,16H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of 3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid?
3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid is sourced from PubChem (CID 115350135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).