methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate

C13H20N2O3 — CID 112579088

IUPACmethyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate
SMILESCCC(COC)Nc1c(N)cccc1C(=O)OC
InChIInChI=1S/C13H20N2O3/c1-4-9(8-17-2)15-12-10(13(16)18-3)6-5-7-11(12)14/h5-7,9,15H,4,8,14H2,1-3H3
InChIKeyKEGIPAXMAOBIQL-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds6

About methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate

methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate (PubChem CID 112579088) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate
PubChem CID112579088
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate
SMILESCCC(COC)Nc1c(N)cccc1C(=O)OC
InChIInChI=1S/C13H20N2O3/c1-4-9(8-17-2)15-12-10(13(16)18-3)6-5-7-11(12)14/h5-7,9,15H,4,8,14H2,1-3H3
InChIKeyKEGIPAXMAOBIQL-UHFFFAOYSA-N
XLogP1.89
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
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ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 4-amino-3-(1-methoxybutan-2-ylamino)benzoate
CID 82795645
methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate
CID 112578112
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
CID 112578121
3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid
CID 112579043
methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 112578045
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate
CID 115934400
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate?
The IUPAC name of methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate (CID 112579088) is methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate.
What is the SMILES notation for methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate?
The canonical SMILES for methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate is CCC(COC)Nc1c(N)cccc1C(=O)OC.
What is the InChIKey of methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate?
The InChIKey is KEGIPAXMAOBIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-9(8-17-2)15-12-10(13(16)18-3)6-5-7-11(12)14/h5-7,9,15H,4,8,14H2,1-3H3.
What are the key properties of methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate?
methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate has a molecular weight of 252.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate is sourced from PubChem (CID 112579088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).