methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate

C15H16ClN3O2 — CID 107194183

IUPACmethyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N(C)Cc1cccnc1
InChIInChI=1S/C15H16ClN3O2/c1-19(9-10-4-3-5-18-8-10)14-12(15(20)21-2)6-11(17)7-13(14)16/h3-8H,9,17H2,1-2H3
InChIKeyWLSLPVOXVOQZNQ-UHFFFAOYSA-N
MW305.77 g/mol
LogP2.74
Rot. Bonds4

About methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate

methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate (PubChem CID 107194183) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate
PubChem CID107194183
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Namemethyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N(C)Cc1cccnc1
InChIInChI=1S/C15H16ClN3O2/c1-19(9-10-4-3-5-18-8-10)14-12(15(20)21-2)6-11(17)7-13(14)16/h3-8H,9,17H2,1-2H3
InChIKeyWLSLPVOXVOQZNQ-UHFFFAOYSA-N
XLogP2.74
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-3-chloro-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 107194225
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CID 107197176
methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate
CID 107192500
5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
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5-amino-2-chloro-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 61114903
methyl 2-amino-5-(pyridin-3-ylmethyl)benzoate
CID 19381132
methyl 3-amino-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 115934191
methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate
CID 93035101
1-[3-chloro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]ethanone
CID 62909147
5-N-methyl-5-N-(pyridin-3-ylmethyl)pyridine-3,5-diamine
CID 104533006
methyl 5-amino-2-[(4-chlorophenyl)methyl-methylamino]benzoate
CID 61415055

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate (CID 107194183) is methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate is COC(=O)c1cc(N)cc(Cl)c1N(C)Cc1cccnc1.
What is the InChIKey of methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate?
The InChIKey is WLSLPVOXVOQZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-19(9-10-4-3-5-18-8-10)14-12(15(20)21-2)6-11(17)7-13(14)16/h3-8H,9,17H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate?
methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate has a molecular weight of 305.77 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate is sourced from PubChem (CID 107194183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).