2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid

C12H15BrN2O2 — CID 107142956

IUPAC2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid
SMILESCc1cccc(NC2(CC(=O)O)CNC2)c1Br
InChIInChI=1S/C12H15BrN2O2/c1-8-3-2-4-9(11(8)13)15-12(5-10(16)17)6-14-7-12/h2-4,14-15H,5-7H2,1H3,(H,16,17)
InChIKeyLMFKLGBXMFDENU-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.99
Rot. Bonds4

About 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid

2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid (PubChem CID 107142956) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid
PubChem CID107142956
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid
SMILESCc1cccc(NC2(CC(=O)O)CNC2)c1Br
InChIInChI=1S/C12H15BrN2O2/c1-8-3-2-4-9(11(8)13)15-12(5-10(16)17)6-14-7-12/h2-4,14-15H,5-7H2,1H3,(H,16,17)
InChIKeyLMFKLGBXMFDENU-UHFFFAOYSA-N
XLogP1.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(4-bromonaphthalen-1-yl)amino]azetidin-3-yl]acetic acid
CID 107143038
2-[3-[(2-propan-2-yloxy-3-pyridinyl)amino]azetidin-3-yl]acetic acid
CID 107142476
2-[3-[(4-bromophenyl)methylamino]azetidin-3-yl]acetic acid
CID 107142225
2-[3-(5-chloro-2-methoxyanilino)azetidin-3-yl]acetic acid
CID 107142177
2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid
CID 107142669
2-[3-(3,5-difluoroanilino)azetidin-3-yl]acetic acid
CID 107142265
2-[3-(thiophen-3-ylamino)azetidin-3-yl]acetic acid
CID 107142827
2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid
CID 107142772
2-[3-(pyrrol-1-ylamino)azetidin-3-yl]acetic acid
CID 107142821
2-[3-[(3-methylthiophen-2-yl)methylamino]azetidin-3-yl]acetic acid
CID 107142925
2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570226
2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid
CID 114880275

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid (CID 107142956) is 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid is Cc1cccc(NC2(CC(=O)O)CNC2)c1Br.
What is the InChIKey of 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid?
The InChIKey is LMFKLGBXMFDENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-8-3-2-4-9(11(8)13)15-12(5-10(16)17)6-14-7-12/h2-4,14-15H,5-7H2,1H3,(H,16,17).
What are the key properties of 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid?
2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid has a molecular weight of 299.17 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).