4-(3-amino-4-methylphenyl)but-3-enoic acid

C11H13NO2 — CID 170483298

IUPAC4-(3-amino-4-methylphenyl)but-3-enoic acid
SMILESCc1ccc(C=CCC(=O)O)cc1N
InChIInChI=1S/C11H13NO2/c1-8-5-6-9(7-10(8)12)3-2-4-11(13)14/h2-3,5-7H,4,12H2,1H3,(H,13,14)
InChIKeyQANRTEHGRYMQAB-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.07
Rot. Bonds3

About 4-(3-amino-4-methylphenyl)but-3-enoic acid

4-(3-amino-4-methylphenyl)but-3-enoic acid (PubChem CID 170483298) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-(3-amino-4-methylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-amino-4-methylphenyl)but-3-enoic acid
PubChem CID170483298
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name4-(3-amino-4-methylphenyl)but-3-enoic acid
SMILESCc1ccc(C=CCC(=O)O)cc1N
InChIInChI=1S/C11H13NO2/c1-8-5-6-9(7-10(8)12)3-2-4-11(13)14/h2-3,5-7H,4,12H2,1H3,(H,13,14)
InChIKeyQANRTEHGRYMQAB-UHFFFAOYSA-N
XLogP2.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-4-methylphenyl)but-3-enoic acid
CID 170484571
4-(4-acetyl-3-methylphenyl)but-3-enoic acid
CID 170483854
4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
CID 170484083
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
5-(4-bromobut-1-enyl)-2-methylaniline
CID 170497179
3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 57146886
(E)-4-(3,4-diethoxyphenyl)but-3-enoic acid
CID 102534267
4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid
CID 170483730
3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate
CID 175063351
4-[4-(hydroxymethyl)phenyl]but-3-enoic acid
CID 170483181
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-methylphenyl)but-3-enoic acid?
The IUPAC name of 4-(3-amino-4-methylphenyl)but-3-enoic acid (CID 170483298) is 4-(3-amino-4-methylphenyl)but-3-enoic acid.
What is the SMILES notation for 4-(3-amino-4-methylphenyl)but-3-enoic acid?
The canonical SMILES for 4-(3-amino-4-methylphenyl)but-3-enoic acid is Cc1ccc(C=CCC(=O)O)cc1N.
What is the InChIKey of 4-(3-amino-4-methylphenyl)but-3-enoic acid?
The InChIKey is QANRTEHGRYMQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8-5-6-9(7-10(8)12)3-2-4-11(13)14/h2-3,5-7H,4,12H2,1H3,(H,13,14).
What are the key properties of 4-(3-amino-4-methylphenyl)but-3-enoic acid?
4-(3-amino-4-methylphenyl)but-3-enoic acid has a molecular weight of 191.23 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methylphenyl)but-3-enoic acid is sourced from PubChem (CID 170483298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).