2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid

C18H25NO3 — CID 122128947

IUPAC2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cc2cc(C)c(C)cc2o1)C(=O)O
InChIInChI=1S/C18H25NO3/c1-5-18(6-2,17(20)21)11-19-10-15-9-14-7-12(3)13(4)8-16(14)22-15/h7-9,19H,5-6,10-11H2,1-4H3,(H,20,21)
InChIKeySEQDCFRZHLOJGF-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.03
Rot. Bonds7

About 2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid

2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122128947) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122128947
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cc2cc(C)c(C)cc2o1)C(=O)O
InChIInChI=1S/C18H25NO3/c1-5-18(6-2,17(20)21)11-19-10-15-9-14-7-12(3)13(4)8-16(14)22-15/h7-9,19H,5-6,10-11H2,1-4H3,(H,20,21)
InChIKeySEQDCFRZHLOJGF-UHFFFAOYSA-N
XLogP4.03
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid
CID 167945324
[1-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]cyclopropyl]methanol
CID 111778122
N-[(5,6-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 115677897
2-ethyl-2-[[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]methyl]butanoic acid
CID 122129140
2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
CID 119199838
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000
5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103462758
2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid
CID 122129177
ethyl 3-(1-benzofuran-2-ylmethylamino)propanoate
CID 53397244
2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 122126237
4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol
CID 111778111
3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid
CID 122046908

Frequently Asked Questions

What is the IUPAC name of 2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid (CID 122128947) is 2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCc1cc2cc(C)c(C)cc2o1)C(=O)O.
What is the InChIKey of 2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is SEQDCFRZHLOJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-5-18(6-2,17(20)21)11-19-10-15-9-14-7-12(3)13(4)8-16(14)22-15/h7-9,19H,5-6,10-11H2,1-4H3,(H,20,21).
What are the key properties of 2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid?
2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 303.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).