3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid

C14H14BrNO3 — CID 103245714

IUPAC3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid
SMILESCC(NCc1ccoc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO3/c1-9(10-2-4-12(15)5-3-10)16-8-11-6-7-19-13(11)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18)
InChIKeySNWDAWIUKUGXLQ-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.59
Rot. Bonds5

About 3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid

3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid (PubChem CID 103245714) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid
PubChem CID103245714
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid
SMILESCC(NCc1ccoc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO3/c1-9(10-2-4-12(15)5-3-10)16-8-11-6-7-19-13(11)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18)
InChIKeySNWDAWIUKUGXLQ-UHFFFAOYSA-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

3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103230406
3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103238278
3-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 103258080
3-[(2-methylpentan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103244149
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265230
3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid
CID 103234932
methyl 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylate
CID 81367682
3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264913
3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103244049
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874
3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103248056

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid (CID 103245714) is 3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid is CC(NCc1ccoc1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid?
The InChIKey is SNWDAWIUKUGXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-9(10-2-4-12(15)5-3-10)16-8-11-6-7-19-13(11)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18).
What are the key properties of 3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid?
3-[[1-(4-bromophenyl)ethylamino]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 3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103245714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).