methyl 2-(2-methylpentan-3-ylamino)benzoate

C14H21NO2 — CID 43774537

IUPACmethyl 2-(2-methylpentan-3-ylamino)benzoate
SMILESCCC(Nc1ccccc1C(=O)OC)C(C)C
InChIInChI=1S/C14H21NO2/c1-5-12(10(2)3)15-13-9-7-6-8-11(13)14(16)17-4/h6-10,12,15H,5H2,1-4H3
InChIKeyQXSPMJGEGBBPJL-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.32
Rot. Bonds5

About methyl 2-(2-methylpentan-3-ylamino)benzoate

methyl 2-(2-methylpentan-3-ylamino)benzoate (PubChem CID 43774537) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-(2-methylpentan-3-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-methylpentan-3-ylamino)benzoate
PubChem CID43774537
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-(2-methylpentan-3-ylamino)benzoate
SMILESCCC(Nc1ccccc1C(=O)OC)C(C)C
InChIInChI=1S/C14H21NO2/c1-5-12(10(2)3)15-13-9-7-6-8-11(13)14(16)17-4/h6-10,12,15H,5H2,1-4H3
InChIKeyQXSPMJGEGBBPJL-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(hexan-2-ylamino)benzoate
CID 43774536
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053
methyl 2-[(4-methoxy-4-methylpentan-2-yl)amino]benzoate
CID 43321970
methyl 2-(2-hydroxypropylamino)benzoate
CID 13220321
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
methyl 2-[1-(4-methylphenyl)ethylamino]benzoate
CID 43322026
methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate
CID 108941876
methyl 2-[1-(3-bromophenyl)propylamino]benzoate
CID 43774543
methyl 2-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 47122957
methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate
CID 107705419
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylpentan-3-ylamino)benzoate?
The IUPAC name of methyl 2-(2-methylpentan-3-ylamino)benzoate (CID 43774537) is methyl 2-(2-methylpentan-3-ylamino)benzoate.
What is the SMILES notation for methyl 2-(2-methylpentan-3-ylamino)benzoate?
The canonical SMILES for methyl 2-(2-methylpentan-3-ylamino)benzoate is CCC(Nc1ccccc1C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-(2-methylpentan-3-ylamino)benzoate?
The InChIKey is QXSPMJGEGBBPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-12(10(2)3)15-13-9-7-6-8-11(13)14(16)17-4/h6-10,12,15H,5H2,1-4H3.
What are the key properties of methyl 2-(2-methylpentan-3-ylamino)benzoate?
methyl 2-(2-methylpentan-3-ylamino)benzoate has a molecular weight of 235.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylpentan-3-ylamino)benzoate is sourced from PubChem (CID 43774537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).