methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate

C15H17N3O2 — CID 62989273

IUPACmethyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCc1ccc(C)nc1
InChIInChI=1S/C15H17N3O2/c1-10-3-4-11(8-17-10)9-18-14-6-5-12(16)7-13(14)15(19)20-2/h3-8,18H,9,16H2,1-2H3
InChIKeyVFKVRBNXTSUBMG-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.37
Rot. Bonds4

About methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate

methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate (PubChem CID 62989273) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate
PubChem CID62989273
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Namemethyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCc1ccc(C)nc1
InChIInChI=1S/C15H17N3O2/c1-10-3-4-11(8-17-10)9-18-14-6-5-12(16)7-13(14)15(19)20-2/h3-8,18H,9,16H2,1-2H3
InChIKeyVFKVRBNXTSUBMG-UHFFFAOYSA-N
XLogP2.37
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate
CID 62990167
methyl 4-chloro-2-[(6-methyl-3-pyridinyl)methylamino]benzoate
CID 104821857
methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
CID 79231109
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
2-amino-5-[(6-methyl-3-pyridinyl)methylamino]benzamide
CID 62989638
2,4-difluoro-5-[(6-methyl-3-pyridinyl)methylamino]benzamide
CID 104821841
methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate
CID 106014379
5-amino-2-(dimethylamino)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 62997396
5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzamide
CID 62990349
methyl 5-amino-2-(2-carbamoyloxyethylamino)benzoate
CID 83203952
methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate
CID 79043332
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate?
The IUPAC name of methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate (CID 62989273) is methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate?
The canonical SMILES for methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate is COC(=O)c1cc(N)ccc1NCc1ccc(C)nc1.
What is the InChIKey of methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate?
The InChIKey is VFKVRBNXTSUBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-3-4-11(8-17-10)9-18-14-6-5-12(16)7-13(14)15(19)20-2/h3-8,18H,9,16H2,1-2H3.
What are the key properties of methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate?
methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate has a molecular weight of 271.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate is sourced from PubChem (CID 62989273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).