methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate

C12H18N2O3 — CID 169160430

IUPACmethyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC[C@@H](C)OC)c1
InChIInChI=1S/C12H18N2O3/c1-8(16-2)7-14-11-6-9(12(15)17-3)4-5-10(11)13/h4-6,8,14H,7,13H2,1-3H3/t8-/m1/s1
InChIKeyXEJBLHXAARLIIP-MRVPVSSYSA-N
MW238.29 g/mol
LogP1.50
Rot. Bonds5

About methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate

methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate (PubChem CID 169160430) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate
PubChem CID169160430
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC[C@@H](C)OC)c1
InChIInChI=1S/C12H18N2O3/c1-8(16-2)7-14-11-6-9(12(15)17-3)4-5-10(11)13/h4-6,8,14H,7,13H2,1-3H3/t8-/m1/s1
InChIKeyXEJBLHXAARLIIP-MRVPVSSYSA-N
XLogP1.50
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.50
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

ethyl 4-amino-3-(2-methoxypropylamino)benzoate
CID 102700277
methyl 4-amino-3-(3-methylpentan-2-ylamino)benzoate
CID 82785073
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
CID 114167698
methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate
CID 163242176
methyl 4-amino-3-(octylamino)benzoate
CID 82796381
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-amino-3-[2-(diethylamino)ethylamino]benzoate
CID 82791044
methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
methyl 4-amino-3-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 114943924
methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate
CID 82785034
methyl 3-(2,2-dimethoxyethylamino)-4-methylbenzoate
CID 63685165

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate?
The IUPAC name of methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate (CID 169160430) is methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate is COC(=O)c1ccc(N)c(NC[C@@H](C)OC)c1.
What is the InChIKey of methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate?
The InChIKey is XEJBLHXAARLIIP-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(16-2)7-14-11-6-9(12(15)17-3)4-5-10(11)13/h4-6,8,14H,7,13H2,1-3H3/t8-/m1/s1.
What are the key properties of methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate?
methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate has a molecular weight of 238.29 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate is sourced from PubChem (CID 169160430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).