methyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate

C11H14BrNO2 — CID 176676852

IUPACmethyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate
SMILESCOC(=O)CNCc1cc(C)cc(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-8-3-9(5-10(12)4-8)6-13-7-11(14)15-2/h3-5,13H,6-7H2,1-2H3
InChIKeyKPGSDYJJKWBSOB-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.02
Rot. Bonds4

About methyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate

methyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate (PubChem CID 176676852) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is methyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate
PubChem CID176676852
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Namemethyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate
SMILESCOC(=O)CNCc1cc(C)cc(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-8-3-9(5-10(12)4-8)6-13-7-11(14)15-2/h3-5,13H,6-7H2,1-2H3
InChIKeyKPGSDYJJKWBSOB-UHFFFAOYSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3,5-dimethylphenyl)methylamino]acetate
CID 60687760
methyl 2-[(5-bromothiophen-3-yl)methylamino]acetate
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N-[(3-bromo-5-methylphenyl)methyl]methanesulfonamide
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ethyl 2-[(3,5-dichlorophenyl)methylamino]acetate
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methyl 2-[(2,5-dimethylphenyl)methylamino]acetate
CID 60687577
N-[(3-bromo-5-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113460567
1-bromo-3-ethyl-5-methylbenzene;ethane
CID 142064327
N-[(3-bromo-5-methylphenyl)methyl]-N-methylhydroxylamine
CID 84793464
methyl 3-(3-bromo-5-methylanilino)butanoate
CID 104938397
2-[(3,5-dimethylphenyl)methylamino]-N,N-diethylacetamide
CID 112687465
methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 114283744

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate?
The IUPAC name of methyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate (CID 176676852) is methyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate.
What is the SMILES notation for methyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate?
The canonical SMILES for methyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate is COC(=O)CNCc1cc(C)cc(Br)c1.
What is the InChIKey of methyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate?
The InChIKey is KPGSDYJJKWBSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-8-3-9(5-10(12)4-8)6-13-7-11(14)15-2/h3-5,13H,6-7H2,1-2H3.
What are the key properties of methyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate?
methyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate has a molecular weight of 272.14 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate is sourced from PubChem (CID 176676852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).