methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate

C12H16BrNO2 — CID 116910238

IUPACmethyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
SMILESCOC(=O)CC(c1cccc(Br)c1)N(C)C
InChIInChI=1S/C12H16BrNO2/c1-14(2)11(8-12(15)16-3)9-5-4-6-10(13)7-9/h4-7,11H,8H2,1-3H3
InChIKeyZMEFBFDZLWEVDA-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.61
Rot. Bonds4

About methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate

methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate (PubChem CID 116910238) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
PubChem CID116910238
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Namemethyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
SMILESCOC(=O)CC(c1cccc(Br)c1)N(C)C
InChIInChI=1S/C12H16BrNO2/c1-14(2)11(8-12(15)16-3)9-5-4-6-10(13)7-9/h4-7,11H,8H2,1-3H3
InChIKeyZMEFBFDZLWEVDA-UHFFFAOYSA-N
XLogP2.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
CID 64542038
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
CID 116910189
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate
CID 159193072
methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride
CID 119750804
methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate
CID 116910166
methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate
CID 120987190
(3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175090057
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride
CID 119750810

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate?
The IUPAC name of methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate (CID 116910238) is methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate.
What is the SMILES notation for methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate?
The canonical SMILES for methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate is COC(=O)CC(c1cccc(Br)c1)N(C)C.
What is the InChIKey of methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate?
The InChIKey is ZMEFBFDZLWEVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-14(2)11(8-12(15)16-3)9-5-4-6-10(13)7-9/h4-7,11H,8H2,1-3H3.
What are the key properties of methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate?
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate has a molecular weight of 286.17 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate is sourced from PubChem (CID 116910238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).