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

C14H19NO2 — CID 117338392

IUPACmethyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate
SMILESCOC(=O)c1cc(C2(CN)CC2)c(C)cc1C
InChIInChI=1S/C14H19NO2/c1-9-6-10(2)12(14(8-15)4-5-14)7-11(9)13(16)17-3/h6-7H,4-5,8,15H2,1-3H3
InChIKeyXGVCKVMNRIRDJH-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.08
Rot. Bonds3

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

methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate (PubChem CID 117338392) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate
PubChem CID117338392
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate
SMILESCOC(=O)c1cc(C2(CN)CC2)c(C)cc1C
InChIInChI=1S/C14H19NO2/c1-9-6-10(2)12(14(8-15)4-5-14)7-11(9)13(16)17-3/h6-7H,4-5,8,15H2,1-3H3
InChIKeyXGVCKVMNRIRDJH-UHFFFAOYSA-N
XLogP2.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate
CID 117448080
methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate
CID 117371378
methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate
CID 117319477
methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate
CID 117312655
methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate
CID 117440938
[1-(5-bromo-4-methoxy-2-methylphenyl)cyclopropyl]methanamine
CID 117428385
[1-(5-tert-butyl-4-methoxy-2-methylphenyl)cyclopropyl]methanamine
CID 82296042
[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine
CID 82493830
[1-(5-ethyl-2-methylphenyl)cyclopropyl]methanamine
CID 117281665
methyl 5-(2-hydroxyethyl)-2,4-dimethylbenzoate
CID 117297589
4-[1-(aminomethyl)cyclopropyl]-2-tert-butyl-5-methylphenol
CID 117339002
3-[1-(aminomethyl)cyclopropyl]-6-methylbenzene-1,2-diol
CID 117283669

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate?
The IUPAC name of methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate (CID 117338392) is methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate.
What is the SMILES notation for methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate?
The canonical SMILES for methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate is COC(=O)c1cc(C2(CN)CC2)c(C)cc1C.
What is the InChIKey of methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate?
The InChIKey is XGVCKVMNRIRDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9-6-10(2)12(14(8-15)4-5-14)7-11(9)13(16)17-3/h6-7H,4-5,8,15H2,1-3H3.
What are the key properties of methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate?
methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate has a molecular weight of 233.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate is sourced from PubChem (CID 117338392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).