methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate

C16H19N3O2 — CID 63888273

IUPACmethyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)Cc1ccnc(CN)c1
InChIInChI=1S/C16H19N3O2/c1-19(11-12-7-8-18-13(9-12)10-17)15-6-4-3-5-14(15)16(20)21-2/h3-9H,10-11,17H2,1-2H3
InChIKeyYJXCUNUPANSJOH-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.96
Rot. Bonds5

About methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate

methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate (PubChem CID 63888273) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate
PubChem CID63888273
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Namemethyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)Cc1ccnc(CN)c1
InChIInChI=1S/C16H19N3O2/c1-19(11-12-7-8-18-13(9-12)10-17)15-6-4-3-5-14(15)16(20)21-2/h3-9H,10-11,17H2,1-2H3
InChIKeyYJXCUNUPANSJOH-UHFFFAOYSA-N
XLogP1.96
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-methoxyphenyl)methyl-methylamino]benzoate
CID 60694372
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methyl 2-[(4-methoxyphenyl)methyl-methylamino]benzoate
CID 62028058
methyl 2-[(1-ethylimidazol-2-yl)methyl-methylamino]benzoate
CID 62738094
methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate
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methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]benzoate
CID 63469902
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate
CID 62026548
methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 62027116
methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate
CID 80606153
methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate?
The IUPAC name of methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate (CID 63888273) is methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate?
The canonical SMILES for methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate is COC(=O)c1ccccc1N(C)Cc1ccnc(CN)c1.
What is the InChIKey of methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate?
The InChIKey is YJXCUNUPANSJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-19(11-12-7-8-18-13(9-12)10-17)15-6-4-3-5-14(15)16(20)21-2/h3-9H,10-11,17H2,1-2H3.
What are the key properties of methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate?
methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate has a molecular weight of 285.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate is sourced from PubChem (CID 63888273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).