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

C14H19NO2 — CID 117338680

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

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

methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate (PubChem CID 117338680) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate
PubChem CID117338680
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(CC2(N)CC2)c1
InChIInChI=1S/C14H19NO2/c1-9-6-11(13(16)17-3)7-12(10(9)2)8-14(15)4-5-14/h6-7H,4-5,8,15H2,1-3H3
InChIKeyINDOBNWDRSUBFS-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate
CID 117340452
methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate
CID 117312519
methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate
CID 117440938
methyl 2-[2-[(1-aminocyclopropyl)methyl]phenyl]acetate
CID 115031363
methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate
CID 117414716
methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate
CID 117342899
methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
CID 144994456
1-[(4,5-dimethoxy-2-methylphenyl)methyl]cyclopropan-1-amine
CID 105423331
methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride
CID 120777305
methyl 5-(1-aminocyclopentyl)-2,3-dimethylbenzoate
CID 117371134
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
CID 44552214
methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate
CID 117315602

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate?
The IUPAC name of methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate (CID 117338680) is methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate.
What is the SMILES notation for methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate?
The canonical SMILES for methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate is COC(=O)c1cc(C)c(C)c(CC2(N)CC2)c1.
What is the InChIKey of methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate?
The InChIKey is INDOBNWDRSUBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9-6-11(13(16)17-3)7-12(10(9)2)8-14(15)4-5-14/h6-7H,4-5,8,15H2,1-3H3.
What are the key properties of methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate?
methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate has a molecular weight of 233.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate is sourced from PubChem (CID 117338680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).