2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid

C20H23NO3 — CID 166265918

IUPAC2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid
SMILESCC1(C)COc2cc(CNCc3ccc(CC(=O)O)cc3)ccc21
InChIInChI=1S/C20H23NO3/c1-20(2)13-24-18-9-16(7-8-17(18)20)12-21-11-15-5-3-14(4-6-15)10-19(22)23/h3-9,21H,10-13H2,1-2H3,(H,22,23)
InChIKeyCTCIWRLKIKEARX-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.27
Rot. Bonds6

About 2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid

2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid (PubChem CID 166265918) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid
PubChem CID166265918
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid
SMILESCC1(C)COc2cc(CNCc3ccc(CC(=O)O)cc3)ccc21
InChIInChI=1S/C20H23NO3/c1-20(2)13-24-18-9-16(7-8-17(18)20)12-21-11-15-5-3-14(4-6-15)10-19(22)23/h3-9,21H,10-13H2,1-2H3,(H,22,23)
InChIKeyCTCIWRLKIKEARX-UHFFFAOYSA-N
XLogP3.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid
CID 151857568
2-[4-[[(1-methylcyclobutyl)methylamino]methyl]phenyl]acetic acid
CID 114108521
2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]acetic acid
CID 103268485
2-[4-[[(3-chlorophenyl)methylamino]methyl]phenyl]acetic acid
CID 103248717
2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82886489
2-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]acetic acid
CID 103236241
2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]acetic acid
CID 103239796
2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid
CID 103257030
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid (CID 166265918) is 2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid is CC1(C)COc2cc(CNCc3ccc(CC(=O)O)cc3)ccc21.
What is the InChIKey of 2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid?
The InChIKey is CTCIWRLKIKEARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2)13-24-18-9-16(7-8-17(18)20)12-21-11-15-5-3-14(4-6-15)10-19(22)23/h3-9,21H,10-13H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid?
2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid has a molecular weight of 325.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,3-dimethyl-2H-1-benzofuran-6-yl)methylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 166265918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).