2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid

C12H15BrN2O2 — CID 107142225

IUPAC2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(NCc2ccc(Br)cc2)CNC1
InChIInChI=1S/C12H15BrN2O2/c13-10-3-1-9(2-4-10)6-15-12(5-11(16)17)7-14-8-12/h1-4,14-15H,5-8H2,(H,16,17)
InChIKeyWKJZWDQOWZFBHV-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.36
Rot. Bonds5

About 2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid

2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid (PubChem CID 107142225) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid
PubChem CID107142225
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(NCc2ccc(Br)cc2)CNC1
InChIInChI=1S/C12H15BrN2O2/c13-10-3-1-9(2-4-10)6-15-12(5-11(16)17)7-14-8-12/h1-4,14-15H,5-8H2,(H,16,17)
InChIKeyWKJZWDQOWZFBHV-UHFFFAOYSA-N
XLogP1.36
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid (CID 107142225) is 2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid is O=C(O)CC1(NCc2ccc(Br)cc2)CNC1.
What is the InChIKey of 2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid?
The InChIKey is WKJZWDQOWZFBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-10-3-1-9(2-4-10)6-15-12(5-11(16)17)7-14-8-12/h1-4,14-15H,5-8H2,(H,16,17).
What are the key properties of 2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid?
2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid has a molecular weight of 299.17 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).