4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid

C15H16BrNO3 — CID 103241334

IUPAC4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(C)c1cccc(Br)c1
InChIInChI=1S/C15H16BrNO3/c1-9(11-4-3-5-13(16)6-11)17-8-12-7-14(15(18)19)20-10(12)2/h3-7,9,17H,8H2,1-2H3,(H,18,19)
InChIKeyMIEQBOJUBKTIDG-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.90
Rot. Bonds5

About 4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid

4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103241334) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103241334
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(C)c1cccc(Br)c1
InChIInChI=1S/C15H16BrNO3/c1-9(11-4-3-5-13(16)6-11)17-8-12-7-14(15(18)19)20-10(12)2/h3-7,9,17H,8H2,1-2H3,(H,18,19)
InChIKeyMIEQBOJUBKTIDG-UHFFFAOYSA-N
XLogP3.90
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
CID 103230800
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103259185
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]phenol
CID 81381238
3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329
(1S)-1-(3-bromophenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81382162
(1R)-1-(3-bromophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 81371674
4-[[1-(3-bromophenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953130
(1R)-1-(3-bromophenyl)-N-[(5-ethylfuran-2-yl)methyl]ethanamine
CID 81372648
4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide
CID 43096431
5-[[(1S)-1-(3-bromophenyl)ethyl]sulfamoyl]furan-2-carboxylic acid
CID 81370759
ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride
CID 172883091
4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260846

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid (CID 103241334) is 4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNC(C)c1cccc(Br)c1.
What is the InChIKey of 4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is MIEQBOJUBKTIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-9(11-4-3-5-13(16)6-11)17-8-12-7-14(15(18)19)20-10(12)2/h3-7,9,17H,8H2,1-2H3,(H,18,19).
What are the key properties of 4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 338.20 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103241334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).