2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid

C14H14BrNO3 — CID 43386061

IUPAC2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C14H14BrNO3/c1-16(9-14(17)18)8-12-6-7-13(19-12)10-2-4-11(15)5-3-10/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyGTMRTPKAQXTHAP-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.23
Rot. Bonds5

About 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid

2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid (PubChem CID 43386061) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid
PubChem CID43386061
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C14H14BrNO3/c1-16(9-14(17)18)8-12-6-7-13(19-12)10-2-4-11(15)5-3-10/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyGTMRTPKAQXTHAP-UHFFFAOYSA-N
XLogP3.23
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid (CID 43386061) is 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid?
The InChIKey is GTMRTPKAQXTHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-16(9-14(17)18)8-12-6-7-13(19-12)10-2-4-11(15)5-3-10/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid?
2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid has a molecular weight of 324.17 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 43386061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).