5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid

C14H14BrNO3 — CID 81383105

IUPAC5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid
SMILESC[C@H](NCc1ccc(C(=O)O)o1)c1ccccc1Br
InChIInChI=1S/C14H14BrNO3/c1-9(11-4-2-3-5-12(11)15)16-8-10-6-7-13(19-10)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyPCZOYVXEKHNQQX-VIFPVBQESA-N
MW324.17 g/mol
LogP3.59
Rot. Bonds5

About 5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid

5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 81383105) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid
PubChem CID81383105
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid
SMILESC[C@H](NCc1ccc(C(=O)O)o1)c1ccccc1Br
InChIInChI=1S/C14H14BrNO3/c1-9(11-4-2-3-5-12(11)15)16-8-10-6-7-13(19-10)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyPCZOYVXEKHNQQX-VIFPVBQESA-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

[5-[[1-(2-bromophenyl)ethylamino]methyl]furan-2-yl]methanol
CID 64579765
1-(2-bromophenyl)-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 43223395
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257756
5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63317147
1-(2-bromophenyl)-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 43225293
5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 114414880
5-[[1-(5-fluoro-2-methoxyphenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63316923
N-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]phenyl]acetamide
CID 27655078
methyl 5-[[1-(2-methoxyphenyl)ethylamino]methyl]furan-2-carboxylate
CID 43218635
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257628
5-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]furan-2-carboxylic acid
CID 81404845
N-benzyl-2-[[(1S)-1-(2-bromophenyl)ethyl]amino]acetamide
CID 81378591

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid (CID 81383105) is 5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid is C[C@H](NCc1ccc(C(=O)O)o1)c1ccccc1Br.
What is the InChIKey of 5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is PCZOYVXEKHNQQX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-9(11-4-2-3-5-12(11)15)16-8-10-6-7-13(19-10)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of 5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid?
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-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 5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 81383105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).