methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate

C15H23N3O2 — CID 79312975

IUPACmethyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(C)CC2CCCN2C)c(N)c1
InChIInChI=1S/C15H23N3O2/c1-17-8-4-5-12(17)10-18(2)14-7-6-11(9-13(14)16)15(19)20-3/h6-7,9,12H,4-5,8,10,16H2,1-3H3
InChIKeyXLBJGSKXBDQFLD-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.59
Rot. Bonds4

About methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate

methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate (PubChem CID 79312975) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate
PubChem CID79312975
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namemethyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(C)CC2CCCN2C)c(N)c1
InChIInChI=1S/C15H23N3O2/c1-17-8-4-5-12(17)10-18(2)14-7-6-11(9-13(14)16)15(19)20-3/h6-7,9,12H,4-5,8,10,16H2,1-3H3
InChIKeyXLBJGSKXBDQFLD-UHFFFAOYSA-N
XLogP1.59
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate
CID 55250036
methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate
CID 62889597
methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
CID 61305476
3-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N-methylbenzamide
CID 82992382
4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid
CID 79312601
3-amino-N-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzamide
CID 82991957
2-amino-4-fluoro-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzamide
CID 79312535
4-amino-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 79303600
methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate
CID 102868394
N,2-dimethyl-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79319732
methyl 2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate
CID 80572769
3-amino-4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 61089853

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate?
The IUPAC name of methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate (CID 79312975) is methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate is COC(=O)c1ccc(N(C)CC2CCCN2C)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate?
The InChIKey is XLBJGSKXBDQFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17-8-4-5-12(17)10-18(2)14-7-6-11(9-13(14)16)15(19)20-3/h6-7,9,12H,4-5,8,10,16H2,1-3H3.
What are the key properties of methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate?
methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate has a molecular weight of 277.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate is sourced from PubChem (CID 79312975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).