methyl 3-(2-ethylbutylamino)-2-methylbenzoate

C15H23NO2 — CID 43714418

IUPACmethyl 3-(2-ethylbutylamino)-2-methylbenzoate
SMILESCCC(CC)CNc1cccc(C(=O)OC)c1C
InChIInChI=1S/C15H23NO2/c1-5-12(6-2)10-16-14-9-7-8-13(11(14)3)15(17)18-4/h7-9,12,16H,5-6,10H2,1-4H3
InChIKeyBSOZNUDSSZUHMM-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.63
Rot. Bonds6

About methyl 3-(2-ethylbutylamino)-2-methylbenzoate

methyl 3-(2-ethylbutylamino)-2-methylbenzoate (PubChem CID 43714418) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 3-(2-ethylbutylamino)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-ethylbutylamino)-2-methylbenzoate
PubChem CID43714418
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 3-(2-ethylbutylamino)-2-methylbenzoate
SMILESCCC(CC)CNc1cccc(C(=O)OC)c1C
InChIInChI=1S/C15H23NO2/c1-5-12(6-2)10-16-14-9-7-8-13(11(14)3)15(17)18-4/h7-9,12,16H,5-6,10H2,1-4H3
InChIKeyBSOZNUDSSZUHMM-UHFFFAOYSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
CID 63697063
methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate
CID 55198954
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
CID 168636432
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
methyl 2-(2-hydroxypropylamino)benzoate
CID 13220321
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196270
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
CID 64580704
methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate
CID 79797809
methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate
CID 66411733
N,2-dimethyl-3-(2-methylbutylamino)benzamide
CID 43734491

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethylbutylamino)-2-methylbenzoate?
The IUPAC name of methyl 3-(2-ethylbutylamino)-2-methylbenzoate (CID 43714418) is methyl 3-(2-ethylbutylamino)-2-methylbenzoate.
What is the SMILES notation for methyl 3-(2-ethylbutylamino)-2-methylbenzoate?
The canonical SMILES for methyl 3-(2-ethylbutylamino)-2-methylbenzoate is CCC(CC)CNc1cccc(C(=O)OC)c1C.
What is the InChIKey of methyl 3-(2-ethylbutylamino)-2-methylbenzoate?
The InChIKey is BSOZNUDSSZUHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-12(6-2)10-16-14-9-7-8-13(11(14)3)15(17)18-4/h7-9,12,16H,5-6,10H2,1-4H3.
What are the key properties of methyl 3-(2-ethylbutylamino)-2-methylbenzoate?
methyl 3-(2-ethylbutylamino)-2-methylbenzoate has a molecular weight of 249.35 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethylbutylamino)-2-methylbenzoate is sourced from PubChem (CID 43714418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).