methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate

C15H21NO2 — CID 117371378

IUPACmethyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate
SMILESCOC(=O)c1cc(C2(C(C)N)CC2)c(C)cc1C
InChIInChI=1S/C15H21NO2/c1-9-7-10(2)13(8-12(9)14(17)18-4)15(5-6-15)11(3)16/h7-8,11H,5-6,16H2,1-4H3
InChIKeyPUGUMYZDTMAMFY-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.47
Rot. Bonds3

About methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate

methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate (PubChem CID 117371378) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate
PubChem CID117371378
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate
SMILESCOC(=O)c1cc(C2(C(C)N)CC2)c(C)cc1C
InChIInChI=1S/C15H21NO2/c1-9-7-10(2)13(8-12(9)14(17)18-4)15(5-6-15)11(3)16/h7-8,11H,5-6,16H2,1-4H3
InChIKeyPUGUMYZDTMAMFY-UHFFFAOYSA-N
XLogP2.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate
CID 117338392
methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate
CID 117448080
methyl 4-[(1R)-1-aminoethyl]-2-methylbenzoate
CID 124539705
2-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethylbenzaldehyde
CID 117309973
6-[1-(1-aminoethyl)cyclopropyl]-2-methoxy-3,4-dimethylphenol
CID 117343281
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
5-[1-(1-aminoethyl)cyclopropyl]-2-methoxy-3,4-dimethylphenol
CID 117343267
methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate
CID 117312655
methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 21185946
methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate
CID 126514851
methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate
CID 117412147
methyl 5-(2-hydroxyethyl)-2,4-dimethylbenzoate
CID 117297589

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate?
The IUPAC name of methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate (CID 117371378) is methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate.
What is the SMILES notation for methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate?
The canonical SMILES for methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate is COC(=O)c1cc(C2(C(C)N)CC2)c(C)cc1C.
What is the InChIKey of methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate?
The InChIKey is PUGUMYZDTMAMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-9-7-10(2)13(8-12(9)14(17)18-4)15(5-6-15)11(3)16/h7-8,11H,5-6,16H2,1-4H3.
What are the key properties of methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate?
methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate has a molecular weight of 247.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate is sourced from PubChem (CID 117371378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).