2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid

C12H13BrClNO2 — CID 66156694

IUPAC2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)ccc1Br)C1CC1
InChIInChI=1S/C12H13BrClNO2/c13-11-4-1-9(14)5-8(11)6-15(7-12(16)17)10-2-3-10/h1,4-5,10H,2-3,6-7H2,(H,16,17)
InChIKeyLBVSKZYMXWFDFJ-UHFFFAOYSA-N
MW318.60 g/mol
LogP3.15
Rot. Bonds5

About 2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid

2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid (PubChem CID 66156694) has the molecular formula C12H13BrClNO2 and a molecular weight of 318.60 g/mol. Its IUPAC name is 2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid
PubChem CID66156694
Molecular FormulaC12H13BrClNO2
Molecular Weight318.60 g/mol
Exact Mass316.98
IUPAC Name2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)ccc1Br)C1CC1
InChIInChI=1S/C12H13BrClNO2/c13-11-4-1-9(14)5-8(11)6-15(7-12(16)17)10-2-3-10/h1,4-5,10H,2-3,6-7H2,(H,16,17)
InChIKeyLBVSKZYMXWFDFJ-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid
CID 114850884
2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 55045230
2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 138037839
3-[(5-chloro-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
CID 54925840
3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 79580758
2-[cyclopentyl-[(4,5-dibromofuran-2-yl)methyl]amino]acetic acid
CID 65058362
N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine
CID 103050016
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39364524
2-[(4-chloro-3-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 65058356
2-[2-(4-chlorophenoxy)ethyl-cyclopropylamino]acetic acid
CID 54945677
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid
CID 54945077

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid?
The IUPAC name of 2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid (CID 66156694) is 2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid is O=C(O)CN(Cc1cc(Cl)ccc1Br)C1CC1.
What is the InChIKey of 2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid?
The InChIKey is LBVSKZYMXWFDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO2/c13-11-4-1-9(14)5-8(11)6-15(7-12(16)17)10-2-3-10/h1,4-5,10H,2-3,6-7H2,(H,16,17).
What are the key properties of 2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid?
2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid has a molecular weight of 318.60 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid is sourced from PubChem (CID 66156694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).