2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid

C13H14ClNO3 — CID 122036703

IUPAC2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1c(Cl)oc2ccccc12
InChIInChI=1S/C13H14ClNO3/c1-8(13(16)17)15(2)7-10-9-5-3-4-6-11(9)18-12(10)14/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyIQVVAFRAAJHKRA-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.99
Rot. Bonds4

About 2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid

2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid (PubChem CID 122036703) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid
PubChem CID122036703
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1c(Cl)oc2ccccc12
InChIInChI=1S/C13H14ClNO3/c1-8(13(16)17)15(2)7-10-9-5-3-4-6-11(9)18-12(10)14/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyIQVVAFRAAJHKRA-UHFFFAOYSA-N
XLogP2.99
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43572303
(2R)-2-[methyl(naphthalen-1-ylmethyl)amino]propanoic acid
CID 94522375
2-[(2-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 65060241
2-[(2-chloro-1-benzofuran-3-yl)methyl]-1,1-dimethylhydrazine
CID 83004186
3-[[butan-2-yl(methyl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 63574192
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 82711815
N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine
CID 82760038
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
1-(2-chloro-1-benzofuran-3-yl)-N-methylmethanamine
CID 82704880
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335447
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
CID 62637417

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid (CID 122036703) is 2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1c(Cl)oc2ccccc12.
What is the InChIKey of 2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid?
The InChIKey is IQVVAFRAAJHKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8(13(16)17)15(2)7-10-9-5-3-4-6-11(9)18-12(10)14/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid?
2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid has a molecular weight of 267.71 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).