methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate

C12H15BrClNO2 — CID 115605565

IUPACmethyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C12H15BrClNO2/c1-15(6-5-12(16)17-2)8-9-3-4-10(13)7-11(9)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeySVBYFKPGDDZDHO-UHFFFAOYSA-N
MW320.61 g/mol
LogP3.10
Rot. Bonds5

About methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate

methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate (PubChem CID 115605565) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
PubChem CID115605565
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Namemethyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C12H15BrClNO2/c1-15(6-5-12(16)17-2)8-9-3-4-10(13)7-11(9)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeySVBYFKPGDDZDHO-UHFFFAOYSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 115598263
methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate
CID 62012088
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 113409121
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 113409176
methyl 2-[(4-bromo-2-fluorophenyl)methyl-methylamino]acetate
CID 60670448
methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate
CID 60715415
methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
CID 146010872
3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide
CID 113470998
methyl 2-[(2-chloro-4-methylphenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 106869252
methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
CID 61415832

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate (CID 115605565) is methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate is COC(=O)CCN(C)Cc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate?
The InChIKey is SVBYFKPGDDZDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c1-15(6-5-12(16)17-2)8-9-3-4-10(13)7-11(9)14/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate?
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate has a molecular weight of 320.61 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 115605565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).