methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate

C13H17NO2 — CID 117312655

IUPACmethyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate
SMILESCOC(=O)c1cc(/C=C/CN)c(C)cc1C
InChIInChI=1S/C13H17NO2/c1-9-7-10(2)12(13(15)16-3)8-11(9)5-4-6-14/h4-5,7-8H,6,14H2,1-3H3/b5-4+
InChIKeyLYXJVJKRODGQPO-SNAWJCMRSA-N
MW219.28 g/mol
LogP2.06
Rot. Bonds3

About methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate

methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate (PubChem CID 117312655) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate
PubChem CID117312655
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate
SMILESCOC(=O)c1cc(/C=C/CN)c(C)cc1C
InChIInChI=1S/C13H17NO2/c1-9-7-10(2)12(13(15)16-3)8-11(9)5-4-6-14/h4-5,7-8H,6,14H2,1-3H3/b5-4+
InChIKeyLYXJVJKRODGQPO-SNAWJCMRSA-N
XLogP2.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate
CID 117319282
methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate
CID 117338392
methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate
CID 170487455
3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
CID 169463798
methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
CID 169464022
methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate
CID 117350271
methyl 5-(2-hydroxyethyl)-2,4-dimethylbenzoate
CID 117297589
methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate
CID 170798449
methyl 5-(3-aminoprop-1-enyl)thiophene-3-carboxylate
CID 169464730
methyl 3-(3-acetamidoprop-1-enyl)-4-methylbenzoate
CID 169465993
methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate
CID 170800226
methyl 5-(3-aminoprop-1-enyl)pyridine-3-carboxylate
CID 169463930

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate?
The IUPAC name of methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate (CID 117312655) is methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate.
What is the SMILES notation for methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate?
The canonical SMILES for methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate is COC(=O)c1cc(/C=C/CN)c(C)cc1C.
What is the InChIKey of methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate?
The InChIKey is LYXJVJKRODGQPO-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-7-10(2)12(13(15)16-3)8-11(9)5-4-6-14/h4-5,7-8H,6,14H2,1-3H3/b5-4+.
What are the key properties of methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate?
methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate has a molecular weight of 219.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate is sourced from PubChem (CID 117312655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).