2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid

C14H14BrNO3 — CID 103257628

IUPAC2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
SMILESC[C@@H](NCc1occc1C(=O)O)c1ccccc1Br
InChIInChI=1S/C14H14BrNO3/c1-9(10-4-2-3-5-12(10)15)16-8-13-11(14(17)18)6-7-19-13/h2-7,9,16H,8H2,1H3,(H,17,18)/t9-/m1/s1
InChIKeyKITFJTBCOIUIPL-SECBINFHSA-N
MW324.17 g/mol
LogP3.59
Rot. Bonds5

About 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid

2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 103257628) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
PubChem CID103257628
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
SMILESC[C@@H](NCc1occc1C(=O)O)c1ccccc1Br
InChIInChI=1S/C14H14BrNO3/c1-9(10-4-2-3-5-12(10)15)16-8-13-11(14(17)18)6-7-19-13/h2-7,9,16H,8H2,1H3,(H,17,18)/t9-/m1/s1
InChIKeyKITFJTBCOIUIPL-SECBINFHSA-N
XLogP3.59
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 103233958
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257184
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 81383105
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259172
2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259212
2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid
CID 103249719
2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103258081
4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103257740
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103265787
2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103247314
2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 103243980
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257756

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid (CID 103257628) is 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid is C[C@@H](NCc1occc1C(=O)O)c1ccccc1Br.
What is the InChIKey of 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is KITFJTBCOIUIPL-SECBINFHSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-9(10-4-2-3-5-12(10)15)16-8-13-11(14(17)18)6-7-19-13/h2-7,9,16H,8H2,1H3,(H,17,18)/t9-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid?
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 324.17 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103257628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).