methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate

C13H18BrNO2 — CID 61415832

IUPACmethyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-15(9-3-4-13(16)17-2)10-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeyOHGVBSMICCHAOP-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.83
Rot. Bonds6

About methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate

methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate (PubChem CID 61415832) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
PubChem CID61415832
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Namemethyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-15(9-3-4-13(16)17-2)10-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeyOHGVBSMICCHAOP-UHFFFAOYSA-N
XLogP2.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate
CID 43458294
methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate
CID 8539784
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate
CID 104810121
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 28830279
methyl 3-[(4-ethylphenyl)methyl-methylamino]propanoate
CID 60648146
4-[(4-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 61415732
methyl 4-[2-(4-ethylphenyl)ethyl-methylamino]butanoate
CID 115233508
methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate
CID 62472398
methyl 3-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoate
CID 37215555
N'-[(4-bromophenyl)methyl]-N,N'-dimethylpentane-1,5-diamine
CID 55069287

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate (CID 61415832) is methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1ccc(Br)cc1.
What is the InChIKey of methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate?
The InChIKey is OHGVBSMICCHAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-15(9-3-4-13(16)17-2)10-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate?
methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate has a molecular weight of 300.20 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate is sourced from PubChem (CID 61415832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).