methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate

C15H20N2O2 — CID 82358789

IUPACmethyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCC=CC2CN)c1
InChIInChI=1S/C15H20N2O2/c1-19-15(18)13-6-4-5-12(9-13)11-17-8-3-2-7-14(17)10-16/h2,4-7,9,14H,3,8,10-11,16H2,1H3
InChIKeySBQZOQWGPZJPSY-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.56
Rot. Bonds4

About methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate

methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate (PubChem CID 82358789) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
PubChem CID82358789
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCC=CC2CN)c1
InChIInChI=1S/C15H20N2O2/c1-19-15(18)13-6-4-5-12(9-13)11-17-8-3-2-7-14(17)10-16/h2,4-7,9,14H,3,8,10-11,16H2,1H3
InChIKeySBQZOQWGPZJPSY-UHFFFAOYSA-N
XLogP1.56
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate with MolForge

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Related Compounds

propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
CID 82358792
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62734235
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-[(2,5-dimethylmorpholin-4-yl)methyl]benzoate
CID 134007278
methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate
CID 45073009
methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111333469
methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate
CID 75088533
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
CID 136589010

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate (CID 82358789) is methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCC=CC2CN)c1.
What is the InChIKey of methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate?
The InChIKey is SBQZOQWGPZJPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-19-15(18)13-6-4-5-12(9-13)11-17-8-3-2-7-14(17)10-16/h2,4-7,9,14H,3,8,10-11,16H2,1H3.
What are the key properties of methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate?
methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate has a molecular weight of 260.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 82358789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).