methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate

C14H19BrClNO3 — CID 60971207

IUPACmethyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)CCOc1ccc(Cl)cc1Br
InChIInChI=1S/C14H19BrClNO3/c1-10(14(18)19-3)9-17(2)6-7-20-13-5-4-11(16)8-12(13)15/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyPKASCJFMGYCUQM-UHFFFAOYSA-N
MW364.67 g/mol
LogP3.22
Rot. Bonds7

About methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate

methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate (PubChem CID 60971207) has the molecular formula C14H19BrClNO3 and a molecular weight of 364.67 g/mol. Its IUPAC name is methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate
PubChem CID60971207
Molecular FormulaC14H19BrClNO3
Molecular Weight364.67 g/mol
Exact Mass363.02
IUPAC Namemethyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)CCOc1ccc(Cl)cc1Br
InChIInChI=1S/C14H19BrClNO3/c1-10(14(18)19-3)9-17(2)6-7-20-13-5-4-11(16)8-12(13)15/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyPKASCJFMGYCUQM-UHFFFAOYSA-N
XLogP3.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233
methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60682012
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate
CID 60965747
methyl 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60681956
methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate
CID 9277756
N-(3-amino-2-methylpropyl)-3-(2-bromo-4-chlorophenoxy)propanamide
CID 119996642
2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid
CID 63645272
ethyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43365233
1-[2-(2,4-dichlorophenoxy)ethyl-methylamino]-3-methoxypropan-2-ol
CID 62014390
ethyl 3-[2-(2,4-dichlorophenoxy)ethyl-methylamino]propanoate
CID 62012022
methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate
CID 114282399

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate (CID 60971207) is methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)CCOc1ccc(Cl)cc1Br.
What is the InChIKey of methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate?
The InChIKey is PKASCJFMGYCUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO3/c1-10(14(18)19-3)9-17(2)6-7-20-13-5-4-11(16)8-12(13)15/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate?
methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate has a molecular weight of 364.67 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 60971207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).