methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate

C13H19BrN2O2 — CID 106878486

IUPACmethyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nccc(C)c1Br
InChIInChI=1S/C13H19BrN2O2/c1-10-7-9-16-13(12(10)14)15-8-5-3-4-6-11(17)18-2/h7,9H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyWJGOKIYXHDDCCZ-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.30
Rot. Bonds7

About methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate

methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate (PubChem CID 106878486) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate
PubChem CID106878486
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Namemethyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nccc(C)c1Br
InChIInChI=1S/C13H19BrN2O2/c1-10-7-9-16-13(12(10)14)15-8-5-3-4-6-11(17)18-2/h7,9H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyWJGOKIYXHDDCCZ-UHFFFAOYSA-N
XLogP3.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-4-methyl-2-pyridinyl)amino]butan-1-ol
CID 106876006
methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
CID 106541889
methyl 6-[(3-fluoro-2-pyridinyl)amino]hexanoate
CID 62734562
N-[2-[(3-bromo-4-methyl-2-pyridinyl)amino]ethyl]acetamide
CID 106875503
5-[(3-bromo-4-methyl-2-pyridinyl)amino]pentan-2-ol
CID 106129032
methyl 5-[(4-methyl-2-pyridinyl)amino]pentanoate
CID 162756210
3-bromo-N-(2-chloroethyl)-4-methylpyridin-2-amine
CID 106878907
methyl 5-[(4-chloro-2-pyridinyl)amino]pentanoate
CID 162756339
methyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate
CID 162684755
methyl 6-[(4-ethyl-3-oxopyrazin-2-yl)amino]hexanoate
CID 62927654
methyl 6-[(5-methyl-2-pyridinyl)amino]hexanoate
CID 62006414
methyl 6-(quinolin-4-ylamino)hexanoate
CID 62005474

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate?
The IUPAC name of methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate (CID 106878486) is methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate is COC(=O)CCCCCNc1nccc(C)c1Br.
What is the InChIKey of methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate?
The InChIKey is WJGOKIYXHDDCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-10-7-9-16-13(12(10)14)15-8-5-3-4-6-11(17)18-2/h7,9H,3-6,8H2,1-2H3,(H,15,16).
What are the key properties of methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate?
methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate has a molecular weight of 315.21 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate is sourced from PubChem (CID 106878486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).