methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate

C15H17N3O2 — CID 115934150

IUPACmethyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate
SMILESCOC(=O)c1cccc(N)c1NC(C)c1cccnc1
InChIInChI=1S/C15H17N3O2/c1-10(11-5-4-8-17-9-11)18-14-12(15(19)20-2)6-3-7-13(14)16/h3-10,18H,16H2,1-2H3
InChIKeyHBQXKOUNGKJJOQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.62
Rot. Bonds4

About methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate

methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate (PubChem CID 115934150) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate
PubChem CID115934150
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Namemethyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate
SMILESCOC(=O)c1cccc(N)c1NC(C)c1cccnc1
InChIInChI=1S/C15H17N3O2/c1-10(11-5-4-8-17-9-11)18-14-12(15(19)20-2)6-3-7-13(14)16/h3-10,18H,16H2,1-2H3
InChIKeyHBQXKOUNGKJJOQ-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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 3-amino-2-(1-thiophen-2-ylethylamino)benzoate
CID 112578112
methyl 6-(1-pyridin-3-ylethylamino)pyrazine-2-carboxylate
CID 66457684
methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate
CID 115934400
methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate
CID 113486703
methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
CID 112579053
5-amino-6-(1-pyridin-3-ylethylamino)pyridine-2-carboxamide
CID 114405461
5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 107193997
3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 115932167
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
5-amino-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxylic acid
CID 81439571
1-[3-amino-5-(1-pyridin-3-ylethylamino)thiophen-2-yl]ethanone
CID 103427458
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate?
The IUPAC name of methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate (CID 115934150) is methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate.
What is the SMILES notation for methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate?
The canonical SMILES for methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate is COC(=O)c1cccc(N)c1NC(C)c1cccnc1.
What is the InChIKey of methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate?
The InChIKey is HBQXKOUNGKJJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10(11-5-4-8-17-9-11)18-14-12(15(19)20-2)6-3-7-13(14)16/h3-10,18H,16H2,1-2H3.
What are the key properties of methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate?
methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate has a molecular weight of 271.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate is sourced from PubChem (CID 115934150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).