methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate

C13H20N2O3 — CID 82795630

IUPACmethyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate
SMILESCOCCCN(C)c1cc(C(=O)OC)ccc1N
InChIInChI=1S/C13H20N2O3/c1-15(7-4-8-17-2)12-9-10(13(16)18-3)5-6-11(12)14/h5-6,9H,4,7-8,14H2,1-3H3
InChIKeyXJPBIGMLPMJHDS-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.53
Rot. Bonds6

About methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate

methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate (PubChem CID 82795630) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate
PubChem CID82795630
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate
SMILESCOCCCN(C)c1cc(C(=O)OC)ccc1N
InChIInChI=1S/C13H20N2O3/c1-15(7-4-8-17-2)12-9-10(13(16)18-3)5-6-11(12)14/h5-6,9H,4,7-8,14H2,1-3H3
InChIKeyXJPBIGMLPMJHDS-UHFFFAOYSA-N
XLogP1.53
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
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 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663478
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 4-amino-3-[cyclopropyl(2-methoxyethyl)amino]benzoate
CID 82785230
methyl 4-amino-3-(dibutylamino)benzoate
CID 82785041
methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate
CID 82786040
methyl 4-amino-3-[ethyl(1-methoxypropan-2-yl)amino]benzoate
CID 82785013
methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate
CID 82785492
methyl 4-amino-3-[methyl(thiophen-2-ylmethyl)amino]benzoate
CID 82786031
methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate
CID 82784994
ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663470
ethyl 4-amino-3-[methyl(3-methylbutyl)amino]benzoate
CID 82785472
ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate
CID 82785489

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate?
The IUPAC name of methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate (CID 82795630) is methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate is COCCCN(C)c1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate?
The InChIKey is XJPBIGMLPMJHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-15(7-4-8-17-2)12-9-10(13(16)18-3)5-6-11(12)14/h5-6,9H,4,7-8,14H2,1-3H3.
What are the key properties of methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate?
methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate has a molecular weight of 252.31 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate is sourced from PubChem (CID 82795630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).