2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid

C16H23NO3 — CID 79803697

IUPAC2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid
SMILESCCC(CC)(NCC1Cc2cc(C)ccc2O1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-4-16(5-2,15(18)19)17-10-13-9-12-8-11(3)6-7-14(12)20-13/h6-8,13,17H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyCKJIPFLPUSXGFX-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.53
Rot. Bonds6

About 2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid

2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid (PubChem CID 79803697) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid
PubChem CID79803697
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid
SMILESCCC(CC)(NCC1Cc2cc(C)ccc2O1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-4-16(5-2,15(18)19)17-10-13-9-12-8-11(3)6-7-14(12)20-13/h6-8,13,17H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyCKJIPFLPUSXGFX-UHFFFAOYSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66361361
1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 107867024
3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360253
2-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66360193
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid
CID 66361597
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide
CID 66361152
3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 104828148
2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]ethanol
CID 66359994
2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360254
2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-1-ol
CID 66393519
N-[(2-ethylphenyl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 66360586
4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzamide
CID 66362487

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid (CID 79803697) is 2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid is CCC(CC)(NCC1Cc2cc(C)ccc2O1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid?
The InChIKey is CKJIPFLPUSXGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-16(5-2,15(18)19)17-10-13-9-12-8-11(3)6-7-14(12)20-13/h6-8,13,17H,4-5,9-10H2,1-3H3,(H,18,19).
What are the key properties of 2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid?
2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 79803697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).