methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate

C13H18BrNO3 — CID 116910189

IUPACmethyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(Br)c1)N(C)C
InChIInChI=1S/C13H18BrNO3/c1-15(2)11(8-13(16)18-4)9-5-6-12(17-3)10(14)7-9/h5-7,11H,8H2,1-4H3
InChIKeyAPLNJICMXJJTID-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.62
Rot. Bonds5

About methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate

methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate (PubChem CID 116910189) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
PubChem CID116910189
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(Br)c1)N(C)C
InChIInChI=1S/C13H18BrNO3/c1-15(2)11(8-13(16)18-4)9-5-6-12(17-3)10(14)7-9/h5-7,11H,8H2,1-4H3
InChIKeyAPLNJICMXJJTID-UHFFFAOYSA-N
XLogP2.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
CID 93454839
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 83926098
ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate
CID 64540731
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol
CID 116908934
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 116904801
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid
CID 116911882
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908055
4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116910493
ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate
CID 64541807
3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide
CID 164893313
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate?
The IUPAC name of methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate (CID 116910189) is methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate.
What is the SMILES notation for methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate?
The canonical SMILES for methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate is COC(=O)CC(c1ccc(OC)c(Br)c1)N(C)C.
What is the InChIKey of methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate?
The InChIKey is APLNJICMXJJTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-15(2)11(8-13(16)18-4)9-5-6-12(17-3)10(14)7-9/h5-7,11H,8H2,1-4H3.
What are the key properties of methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate?
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate has a molecular weight of 316.20 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate is sourced from PubChem (CID 116910189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).