methyl 4-(2-amino-3-methylphenyl)but-3-enoate

C12H15NO2 — CID 170500603

IUPACmethyl 4-(2-amino-3-methylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cccc(C)c1N
InChIInChI=1S/C12H15NO2/c1-9-5-3-6-10(12(9)13)7-4-8-11(14)15-2/h3-7H,8,13H2,1-2H3
InChIKeyHSNZOZHIRNOYNG-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.15
Rot. Bonds3

About methyl 4-(2-amino-3-methylphenyl)but-3-enoate

methyl 4-(2-amino-3-methylphenyl)but-3-enoate (PubChem CID 170500603) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 4-(2-amino-3-methylphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-3-methylphenyl)but-3-enoate
PubChem CID170500603
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 4-(2-amino-3-methylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cccc(C)c1N
InChIInChI=1S/C12H15NO2/c1-9-5-3-6-10(12(9)13)7-4-8-11(14)15-2/h3-7H,8,13H2,1-2H3
InChIKeyHSNZOZHIRNOYNG-UHFFFAOYSA-N
XLogP2.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-amino-3-methylphenyl)prop-2-enyl]acetamide
CID 169465158
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
methyl 4-(2-carbamoylphenyl)but-3-enoate
CID 170501975
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
4-(2-amino-3-methylphenyl)but-3-en-1-ol
CID 170476272
methyl 4-(3-methyl-2-pyridinyl)but-3-enoate
CID 170500371
2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid
CID 170501461
methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate
CID 170501221
methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate
CID 170798557
methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate
CID 169476085
methyl 4-(1-benzothiophen-4-yl)but-3-enoate
CID 170501011
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-3-methylphenyl)but-3-enoate?
The IUPAC name of methyl 4-(2-amino-3-methylphenyl)but-3-enoate (CID 170500603) is methyl 4-(2-amino-3-methylphenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(2-amino-3-methylphenyl)but-3-enoate?
The canonical SMILES for methyl 4-(2-amino-3-methylphenyl)but-3-enoate is COC(=O)CC=Cc1cccc(C)c1N.
What is the InChIKey of methyl 4-(2-amino-3-methylphenyl)but-3-enoate?
The InChIKey is HSNZOZHIRNOYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-5-3-6-10(12(9)13)7-4-8-11(14)15-2/h3-7H,8,13H2,1-2H3.
What are the key properties of methyl 4-(2-amino-3-methylphenyl)but-3-enoate?
methyl 4-(2-amino-3-methylphenyl)but-3-enoate has a molecular weight of 205.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-3-methylphenyl)but-3-enoate is sourced from PubChem (CID 170500603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).