(2,4-dimethylphenyl) 3-aminopropanoate

C11H15NO2 — CID 82112021

IUPAC(2,4-dimethylphenyl) 3-aminopropanoate
SMILESCc1ccc(OC(=O)CCN)c(C)c1
InChIInChI=1S/C11H15NO2/c1-8-3-4-10(9(2)7-8)14-11(13)5-6-12/h3-4,7H,5-6,12H2,1-2H3
InChIKeyCYOSCKWBYLDDEQ-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.56
Rot. Bonds3

About (2,4-dimethylphenyl) 3-aminopropanoate

(2,4-dimethylphenyl) 3-aminopropanoate (PubChem CID 82112021) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 3-aminopropanoate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 3-aminopropanoate
PubChem CID82112021
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(2,4-dimethylphenyl) 3-aminopropanoate
SMILESCc1ccc(OC(=O)CCN)c(C)c1
InChIInChI=1S/C11H15NO2/c1-8-3-4-10(9(2)7-8)14-11(13)5-6-12/h3-4,7H,5-6,12H2,1-2H3
InChIKeyCYOSCKWBYLDDEQ-UHFFFAOYSA-N
XLogP1.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158
(3-methylphenyl) 3-aminopropanoate
CID 82111471
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
(2,4-dimethylphenyl) N-(1-aminopropan-2-yl)carbamate
CID 83822856
(2,4-dimethylphenyl) N-(2-aminopropyl)carbamate
CID 83822855
(2,4-dimethylphenyl) 2-methoxyethyl carbonate
CID 118088611
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032433
(2,4-dimethylphenyl) thiophene-2-carboxylate
CID 13404169
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
(2-bromo-4-methylphenyl) butanoate
CID 19184226

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 3-aminopropanoate?
The IUPAC name of (2,4-dimethylphenyl) 3-aminopropanoate (CID 82112021) is (2,4-dimethylphenyl) 3-aminopropanoate.
What is the SMILES notation for (2,4-dimethylphenyl) 3-aminopropanoate?
The canonical SMILES for (2,4-dimethylphenyl) 3-aminopropanoate is Cc1ccc(OC(=O)CCN)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 3-aminopropanoate?
The InChIKey is CYOSCKWBYLDDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-8-3-4-10(9(2)7-8)14-11(13)5-6-12/h3-4,7H,5-6,12H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl) 3-aminopropanoate?
(2,4-dimethylphenyl) 3-aminopropanoate has a molecular weight of 193.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 3-aminopropanoate is sourced from PubChem (CID 82112021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).