methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride

C13H19ClN2O3 — CID 54606147

IUPACmethyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(N(C)CCC(=O)CN)cc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-15(8-7-12(16)9-14)11-5-3-10(4-6-11)13(17)18-2;/h3-6H,7-9,14H2,1-2H3;1H
InChIKeyFNESLFXRFXKGAR-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.25
Rot. Bonds6

About methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride

methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride (PubChem CID 54606147) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride
PubChem CID54606147
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Namemethyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(N(C)CCC(=O)CN)cc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-15(8-7-12(16)9-14)11-5-3-10(4-6-11)13(17)18-2;/h3-6H,7-9,14H2,1-2H3;1H
InChIKeyFNESLFXRFXKGAR-UHFFFAOYSA-N
XLogP1.25
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-[2-hydroxyethyl(methyl)amino]benzoate
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2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid
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methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate
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ethyl 4-[2-bromoethyl(methyl)amino]benzoate
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CID 162200366

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride (CID 54606147) is methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride is COC(=O)c1ccc(N(C)CCC(=O)CN)cc1.Cl.
What is the InChIKey of methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride?
The InChIKey is FNESLFXRFXKGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c1-15(8-7-12(16)9-14)11-5-3-10(4-6-11)13(17)18-2;/h3-6H,7-9,14H2,1-2H3;1H.
What are the key properties of methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride?
methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride is sourced from PubChem (CID 54606147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).