4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid

C17H23NO3 — CID 122073193

IUPAC4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid
SMILESCc1oc2ccccc2c1CNCC(CC(C)C)C(=O)O
InChIInChI=1S/C17H23NO3/c1-11(2)8-13(17(19)20)9-18-10-15-12(3)21-16-7-5-4-6-14(15)16/h4-7,11,13,18H,8-10H2,1-3H3,(H,19,20)
InChIKeyXABQVAYPVPVUSN-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.58
Rot. Bonds7

About 4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid

4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid (PubChem CID 122073193) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid
PubChem CID122073193
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid
SMILESCc1oc2ccccc2c1CNCC(CC(C)C)C(=O)O
InChIInChI=1S/C17H23NO3/c1-11(2)8-13(17(19)20)9-18-10-15-12(3)21-16-7-5-4-6-14(15)16/h4-7,11,13,18H,8-10H2,1-3H3,(H,19,20)
InChIKeyXABQVAYPVPVUSN-UHFFFAOYSA-N
XLogP3.58
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid with MolForge

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Related Compounds

4,4-dimethyl-1-[(2-methyl-1-benzofuran-3-yl)methylamino]pentan-2-ol
CID 103859112
3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid
CID 167810781
4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid
CID 122073039
2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073363
[4-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]phenyl]methanol
CID 107230098
6-[(2-methyl-1-benzofuran-3-yl)methylamino]hexan-1-ol
CID 103924069
N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115774534
2,2-difluoro-3-[(2-methyl-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 113462728
3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103263679
2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid
CID 119253373
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
CID 122073126
2-(2-methyl-1-benzofuran-3-yl)acetyl chloride
CID 142975043

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid (CID 122073193) is 4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid is Cc1oc2ccccc2c1CNCC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid?
The InChIKey is XABQVAYPVPVUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(2)8-13(17(19)20)9-18-10-15-12(3)21-16-7-5-4-6-14(15)16/h4-7,11,13,18H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid?
4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid has a molecular weight of 289.37 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid is sourced from PubChem (CID 122073193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).