methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate

C14H21NO2 — CID 117342899

IUPACmethyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(C(C)CCN)c1
InChIInChI=1S/C14H21NO2/c1-9(5-6-15)13-8-12(14(16)17-4)7-10(2)11(13)3/h7-9H,5-6,15H2,1-4H3
InChIKeyBXHHAHKEBGJRPC-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.54
Rot. Bonds4

About methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate

methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate (PubChem CID 117342899) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate
PubChem CID117342899
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(C(C)CCN)c1
InChIInChI=1S/C14H21NO2/c1-9(5-6-15)13-8-12(14(16)17-4)7-10(2)11(13)3/h7-9H,5-6,15H2,1-4H3
InChIKeyBXHHAHKEBGJRPC-UHFFFAOYSA-N
XLogP2.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,4-dimethyl-5-[2-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 120824543
methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate
CID 117440938
methyl 4-butan-2-yl-3-methylbenzoate
CID 164538422
methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate
CID 117414716
methyl 3,4,5-tri(propan-2-yl)benzoate
CID 166806924
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate
CID 117338680
methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate
CID 117315602
methyl 3,5-difluoro-4-(3-methylbutyl)benzoate
CID 59832902
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate
CID 104684128
methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate
CID 117312519

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate?
The IUPAC name of methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate (CID 117342899) is methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate.
What is the SMILES notation for methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate?
The canonical SMILES for methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate is COC(=O)c1cc(C)c(C)c(C(C)CCN)c1.
What is the InChIKey of methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate?
The InChIKey is BXHHAHKEBGJRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9(5-6-15)13-8-12(14(16)17-4)7-10(2)11(13)3/h7-9H,5-6,15H2,1-4H3.
What are the key properties of methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate?
methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate has a molecular weight of 235.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate is sourced from PubChem (CID 117342899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).