methyl 5-methyl-2-(2-methylbutylamino)benzoate

C14H21NO2 — CID 43679143

IUPACmethyl 5-methyl-2-(2-methylbutylamino)benzoate
SMILESCCC(C)CNc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C14H21NO2/c1-5-10(2)9-15-13-7-6-11(3)8-12(13)14(16)17-4/h6-8,10,15H,5,9H2,1-4H3
InChIKeyBNZOYTIUFUWQAJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.24
Rot. Bonds5

About methyl 5-methyl-2-(2-methylbutylamino)benzoate

methyl 5-methyl-2-(2-methylbutylamino)benzoate (PubChem CID 43679143) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 5-methyl-2-(2-methylbutylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(2-methylbutylamino)benzoate
PubChem CID43679143
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 5-methyl-2-(2-methylbutylamino)benzoate
SMILESCCC(C)CNc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C14H21NO2/c1-5-10(2)9-15-13-7-6-11(3)8-12(13)14(16)17-4/h6-8,10,15H,5,9H2,1-4H3
InChIKeyBNZOYTIUFUWQAJ-UHFFFAOYSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-methyl-2-(prop-2-enylamino)benzoate
CID 45089729
methyl 2-(2-aminobutanoylamino)-5-methylbenzoate
CID 43701497
2-bromo-4-methyl-N-(2-methylbutyl)aniline
CID 43111742
methyl 5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60842005
methyl 5-methyl-2-(5-methylhexan-2-ylamino)benzoate
CID 43679208
methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 63428059
methyl 2-(heptan-2-ylamino)-5-methylbenzoate
CID 43679128
methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
CID 54991021
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
methyl 2-fluoro-5-(2-methylbutylamino)benzoate
CID 43715350
methyl 5-methyl-2-(2-propylpentanoylamino)benzoate
CID 82989755
methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate
CID 103087420

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(2-methylbutylamino)benzoate?
The IUPAC name of methyl 5-methyl-2-(2-methylbutylamino)benzoate (CID 43679143) is methyl 5-methyl-2-(2-methylbutylamino)benzoate.
What is the SMILES notation for methyl 5-methyl-2-(2-methylbutylamino)benzoate?
The canonical SMILES for methyl 5-methyl-2-(2-methylbutylamino)benzoate is CCC(C)CNc1ccc(C)cc1C(=O)OC.
What is the InChIKey of methyl 5-methyl-2-(2-methylbutylamino)benzoate?
The InChIKey is BNZOYTIUFUWQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-10(2)9-15-13-7-6-11(3)8-12(13)14(16)17-4/h6-8,10,15H,5,9H2,1-4H3.
What are the key properties of methyl 5-methyl-2-(2-methylbutylamino)benzoate?
methyl 5-methyl-2-(2-methylbutylamino)benzoate has a molecular weight of 235.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(2-methylbutylamino)benzoate is sourced from PubChem (CID 43679143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).