methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate

C12H17BrN2O2 — CID 104810121

IUPACmethyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cncc(Br)c1
InChIInChI=1S/C12H17BrN2O2/c1-15(5-3-4-12(16)17-2)9-10-6-11(13)8-14-7-10/h6-8H,3-5,9H2,1-2H3
InChIKeyFRXYPEPGBAPDLB-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.23
Rot. Bonds6

About methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate

methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate (PubChem CID 104810121) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate
PubChem CID104810121
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Namemethyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cncc(Br)c1
InChIInChI=1S/C12H17BrN2O2/c1-15(5-3-4-12(16)17-2)9-10-6-11(13)8-14-7-10/h6-8H,3-5,9H2,1-2H3
InChIKeyFRXYPEPGBAPDLB-UHFFFAOYSA-N
XLogP2.23
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoic acid
CID 115741272
methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
CID 61415832
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate
CID 62472398
methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate
CID 43458294
3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid
CID 104800316
methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate
CID 62013666
N-[(5-bromo-3-pyridinyl)methyl]-N,2-dimethylpropan-1-amine
CID 115596591
methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate
CID 105374749
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate
CID 62045674

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate (CID 104810121) is methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1cncc(Br)c1.
What is the InChIKey of methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate?
The InChIKey is FRXYPEPGBAPDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-15(5-3-4-12(16)17-2)9-10-6-11(13)8-14-7-10/h6-8H,3-5,9H2,1-2H3.
What are the key properties of methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate?
methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate has a molecular weight of 301.18 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate is sourced from PubChem (CID 104810121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).