methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate

C12H15BrClNO2 — CID 66159734

IUPACmethyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1cc(Cl)ccc1Br
InChIInChI=1S/C12H15BrClNO2/c1-12(2,11(16)17-3)15-7-8-6-9(14)4-5-10(8)13/h4-6,15H,7H2,1-3H3
InChIKeyPXPBKXCFGGZXGD-UHFFFAOYSA-N
MW320.61 g/mol
LogP3.14
Rot. Bonds4

About methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate

methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate (PubChem CID 66159734) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate
PubChem CID66159734
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Namemethyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1cc(Cl)ccc1Br
InChIInChI=1S/C12H15BrClNO2/c1-12(2,11(16)17-3)15-7-8-6-9(14)4-5-10(8)13/h4-6,15H,7H2,1-3H3
InChIKeyPXPBKXCFGGZXGD-UHFFFAOYSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate
CID 43726101
1-(2-bromo-5-chlorophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719676
2-[(2-bromo-5-chlorophenyl)methylamino]-2-ethylbutan-1-ol
CID 66160950
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoate
CID 30876031
methyl 2-[(2-ethylphenyl)methylamino]-2-methylpropanoate
CID 62391585
methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate
CID 78952228
methyl 3-(2-bromo-5-chloroanilino)-2-hydroxy-2-methylpropanoate
CID 104644795
methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate
CID 43787141
2,6-dibromo-N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66161248
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66160642
N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
CID 66160837
1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 113244921

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate (CID 66159734) is methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate is COC(=O)C(C)(C)NCc1cc(Cl)ccc1Br.
What is the InChIKey of methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate?
The InChIKey is PXPBKXCFGGZXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c1-12(2,11(16)17-3)15-7-8-6-9(14)4-5-10(8)13/h4-6,15H,7H2,1-3H3.
What are the key properties of methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate?
methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate has a molecular weight of 320.61 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 66159734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).