2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid

C13H16ClNO3 — CID 66361597

IUPAC2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid
SMILESCC(C)(NCC1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-13(2,12(16)17)15-7-10-6-8-5-9(14)3-4-11(8)18-10/h3-5,10,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyVFIOWBHYXIUXLR-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.10
Rot. Bonds4

About 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid

2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid (PubChem CID 66361597) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid
PubChem CID66361597
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid
SMILESCC(C)(NCC1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-13(2,12(16)17)15-7-10-6-8-5-9(14)3-4-11(8)18-10/h3-5,10,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyVFIOWBHYXIUXLR-UHFFFAOYSA-N
XLogP2.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 66361404
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid
CID 66359860
4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid
CID 66362361
(2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362521
3-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]pentan-3-ol
CID 66393011
ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate
CID 66391222
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline
CID 66391403
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66393539
2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid
CID 79803697
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline
CID 66391204
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
CID 66362741

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid (CID 66361597) is 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid is CC(C)(NCC1Cc2cc(Cl)ccc2O1)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid?
The InChIKey is VFIOWBHYXIUXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-13(2,12(16)17)15-7-10-6-8-5-9(14)3-4-11(8)18-10/h3-5,10,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid?
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 66361597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).