methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate

C13H18BrNO2 — CID 116960444

IUPACmethyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate
SMILESCCC(C(=O)OC)C(NC)c1ccccc1Br
InChIInChI=1S/C13H18BrNO2/c1-4-9(13(16)17-3)12(15-2)10-7-5-6-8-11(10)14/h5-9,12,15H,4H2,1-3H3
InChIKeyBRFIUAHDTKRRNK-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.91
Rot. Bonds5

About methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate

methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate (PubChem CID 116960444) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate
PubChem CID116960444
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Namemethyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate
SMILESCCC(C(=O)OC)C(NC)c1ccccc1Br
InChIInChI=1S/C13H18BrNO2/c1-4-9(13(16)17-3)12(15-2)10-7-5-6-8-11(10)14/h5-9,12,15H,4H2,1-3H3
InChIKeyBRFIUAHDTKRRNK-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate
CID 116960404
2-[(2-fluorophenyl)-(methylamino)methyl]butanoic acid
CID 116959735
methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate
CID 116960408
2-[(2-bromophenyl)-(methylamino)methyl]-3-methylbutan-1-ol
CID 116960199
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
1-(2-bromophenyl)-N-ethyl-2-methylbutan-1-amine
CID 79445957
propyl (3R)-3-(2-bromophenyl)-3-hydroxypropanoate
CID 11694906
methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892807
methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate
CID 117244222
methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate
CID 116860558
2-amino-N-[(1S)-1-(2-bromophenyl)ethyl]butanamide
CID 81397158
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397796

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate?
The IUPAC name of methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate (CID 116960444) is methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate.
What is the SMILES notation for methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate?
The canonical SMILES for methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate is CCC(C(=O)OC)C(NC)c1ccccc1Br.
What is the InChIKey of methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate?
The InChIKey is BRFIUAHDTKRRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-9(13(16)17-3)12(15-2)10-7-5-6-8-11(10)14/h5-9,12,15H,4H2,1-3H3.
What are the key properties of methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate?
methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate has a molecular weight of 300.20 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate is sourced from PubChem (CID 116960444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).