2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid

C16H21NO3 — CID 103254414

IUPAC2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESCC(C)C(C)CNCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C16H21NO3/c1-10(2)11(3)8-17-9-14-15(16(18)19)12-6-4-5-7-13(12)20-14/h4-7,10-11,17H,8-9H2,1-3H3,(H,18,19)
InChIKeyRYXSCASQPRCQQX-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.51
Rot. Bonds6

About 2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid

2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103254414) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103254414
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESCC(C)C(C)CNCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C16H21NO3/c1-10(2)11(3)8-17-9-14-15(16(18)19)12-6-4-5-7-13(12)20-14/h4-7,10-11,17H,8-9H2,1-3H3,(H,18,19)
InChIKeyRYXSCASQPRCQQX-UHFFFAOYSA-N
XLogP3.51
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302
2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103265730
2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103260634
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(4-methylpentan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237666
2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103244121
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103245339
2-[(1-methylsulfanylpropan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103266113
2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
CID 55054104
2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103265358
2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 106222662
2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103242072

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid (CID 103254414) is 2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid is CC(C)C(C)CNCc1oc2ccccc2c1C(=O)O.
What is the InChIKey of 2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is RYXSCASQPRCQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10(2)11(3)8-17-9-14-15(16(18)19)12-6-4-5-7-13(12)20-14/h4-7,10-11,17H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid?
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103254414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).