methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate

C15H25N3O2 — CID 115933991

IUPACmethyl 3-amino-2-[3-(diethylamino)propylamino]benzoate
SMILESCCN(CC)CCCNc1c(N)cccc1C(=O)OC
InChIInChI=1S/C15H25N3O2/c1-4-18(5-2)11-7-10-17-14-12(15(19)20-3)8-6-9-13(14)16/h6,8-9,17H,4-5,7,10-11,16H2,1-3H3
InChIKeyHGIRGXAEIGFZJI-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.20
Rot. Bonds8

About methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate

methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate (PubChem CID 115933991) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[3-(diethylamino)propylamino]benzoate
PubChem CID115933991
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Namemethyl 3-amino-2-[3-(diethylamino)propylamino]benzoate
SMILESCCN(CC)CCCNc1c(N)cccc1C(=O)OC
InChIInChI=1S/C15H25N3O2/c1-4-18(5-2)11-7-10-17-14-12(15(19)20-3)8-6-9-13(14)16/h6,8-9,17H,4-5,7,10-11,16H2,1-3H3
InChIKeyHGIRGXAEIGFZJI-UHFFFAOYSA-N
XLogP2.20
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate
CID 113488180
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate
CID 115935289
methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 112578045
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
methyl 3-amino-2-(furan-2-ylmethylamino)benzoate
CID 112577605
methyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 112578761
bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate
CID 71441917
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
methyl 6-[3-(diethylamino)propylamino]pyridazine-3-carboxylate
CID 60792604
3-amino-2-(3-ethoxypropylamino)benzoic acid
CID 112577884

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate?
The IUPAC name of methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate (CID 115933991) is methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate?
The canonical SMILES for methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate is CCN(CC)CCCNc1c(N)cccc1C(=O)OC.
What is the InChIKey of methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate?
The InChIKey is HGIRGXAEIGFZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-18(5-2)11-7-10-17-14-12(15(19)20-3)8-6-9-13(14)16/h6,8-9,17H,4-5,7,10-11,16H2,1-3H3.
What are the key properties of methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate?
methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate has a molecular weight of 279.38 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate is sourced from PubChem (CID 115933991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).