methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate

C13H17NO2 — CID 117312519

IUPACmethyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(C2(N)CC2)c1
InChIInChI=1S/C13H17NO2/c1-8-6-10(12(15)16-3)7-11(9(8)2)13(14)4-5-13/h6-7H,4-5,14H2,1-3H3
InChIKeyJTEGRDNHMBLCCC-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.04
Rot. Bonds2

About methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate

methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate (PubChem CID 117312519) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate
PubChem CID117312519
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(C2(N)CC2)c1
InChIInChI=1S/C13H17NO2/c1-8-6-10(12(15)16-3)7-11(9(8)2)13(14)4-5-13/h6-7H,4-5,14H2,1-3H3
InChIKeyJTEGRDNHMBLCCC-UHFFFAOYSA-N
XLogP2.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate
CID 117440938
methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate
CID 117338680
methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate
CID 117340452
methyl 2-(1-aminocyclopropyl)benzoate;hydrochloride
CID 154577525
methyl 5-(1-aminocyclopentyl)-2,3-dimethylbenzoate
CID 117371134
3-(1-aminocyclopropyl)-2-methoxy-5,6-dimethylphenol
CID 117296160
methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
CID 144994456
methyl 4-formamido-3,5-dimethylbenzoate
CID 134546996
methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate
CID 117414716
methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride
CID 120777305
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
CID 44552214
6-(1-aminocyclopropyl)-3,4-dimethylbenzene-1,2-diol
CID 117283660

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate?
The IUPAC name of methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate (CID 117312519) is methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate.
What is the SMILES notation for methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate?
The canonical SMILES for methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate is COC(=O)c1cc(C)c(C)c(C2(N)CC2)c1.
What is the InChIKey of methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate?
The InChIKey is JTEGRDNHMBLCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-6-10(12(15)16-3)7-11(9(8)2)13(14)4-5-13/h6-7H,4-5,14H2,1-3H3.
What are the key properties of methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate?
methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate has a molecular weight of 219.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate is sourced from PubChem (CID 117312519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).