methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate

C13H17NO2 — CID 170487455

IUPACmethyl 4-(4-aminobut-1-enyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(C=CCCN)c(C)c1
InChIInChI=1S/C13H17NO2/c1-10-9-12(13(15)16-2)7-6-11(10)5-3-4-8-14/h3,5-7,9H,4,8,14H2,1-2H3
InChIKeyFWSNAOHSTBZUHC-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.14
Rot. Bonds4

About methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate

methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate (PubChem CID 170487455) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-aminobut-1-enyl)-3-methylbenzoate
PubChem CID170487455
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 4-(4-aminobut-1-enyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(C=CCCN)c(C)c1
InChIInChI=1S/C13H17NO2/c1-10-9-12(13(15)16-2)7-6-11(10)5-3-4-8-14/h3,5-7,9H,4,8,14H2,1-2H3
InChIKeyFWSNAOHSTBZUHC-UHFFFAOYSA-N
XLogP2.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate 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 4-(3-cyanoprop-1-enyl)-3-methylbenzoate
CID 170800226
methyl 3-(4-aminobut-1-enyl)benzoate
CID 170487184
methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate
CID 170478847
methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate
CID 117312655
1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
CID 170487445
methyl 5-(4-aminobut-1-enyl)pyridine-3-carboxylate
CID 170487339
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone
CID 170487216
methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate
CID 169476533
methyl 3-(3-acetamidoprop-1-enyl)-4-methylbenzoate
CID 169465993
methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
CID 170498290
methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate
CID 170806835

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate?
The IUPAC name of methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate (CID 170487455) is methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate?
The canonical SMILES for methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate is COC(=O)c1ccc(C=CCCN)c(C)c1.
What is the InChIKey of methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate?
The InChIKey is FWSNAOHSTBZUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-9-12(13(15)16-2)7-6-11(10)5-3-4-8-14/h3,5-7,9H,4,8,14H2,1-2H3.
What are the key properties of methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate?
methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate has a molecular weight of 219.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate is sourced from PubChem (CID 170487455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).