methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate

C15H23NO2 — CID 55198954

IUPACmethyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCCC(C)(C)C)c1C
InChIInChI=1S/C15H23NO2/c1-11-12(14(17)18-5)7-6-8-13(11)16-10-9-15(2,3)4/h6-8,16H,9-10H2,1-5H3
InChIKeyAKXRHHCAXBUUIR-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.63
Rot. Bonds4

About methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate

methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate (PubChem CID 55198954) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate
PubChem CID55198954
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCCC(C)(C)C)c1C
InChIInChI=1S/C15H23NO2/c1-11-12(14(17)18-5)7-6-8-13(11)16-10-9-15(2,3)4/h6-8,16H,9-10H2,1-5H3
InChIKeyAKXRHHCAXBUUIR-UHFFFAOYSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

3-(3,3-dimethylbutylamino)-2-methylbenzamide
CID 62952099
methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
CID 63697063
methyl 3-(2-ethylbutylamino)-2-methylbenzoate
CID 43714418
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
tert-butyl 3-(butylamino)-2-methylbenzoate
CID 151374711
methyl 3-(3-chloropropanoylamino)-2-methylbenzoate
CID 43699221
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-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate
CID 63644529
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate
CID 43714476
methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate
CID 34075251

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate?
The IUPAC name of methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate (CID 55198954) is methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate.
What is the SMILES notation for methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate?
The canonical SMILES for methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate is COC(=O)c1cccc(NCCC(C)(C)C)c1C.
What is the InChIKey of methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate?
The InChIKey is AKXRHHCAXBUUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11-12(14(17)18-5)7-6-8-13(11)16-10-9-15(2,3)4/h6-8,16H,9-10H2,1-5H3.
What are the key properties of methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate?
methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate has a molecular weight of 249.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate is sourced from PubChem (CID 55198954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).