(4-methylphenyl) 3-aminopropanoate

C10H13NO2 — CID 82111472

IUPAC(4-methylphenyl) 3-aminopropanoate
SMILESCc1ccc(OC(=O)CCN)cc1
InChIInChI=1S/C10H13NO2/c1-8-2-4-9(5-3-8)13-10(12)6-7-11/h2-5H,6-7,11H2,1H3
InChIKeyMVMBHROGUUNWGE-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.25
Rot. Bonds3

About (4-methylphenyl) 3-aminopropanoate

(4-methylphenyl) 3-aminopropanoate (PubChem CID 82111472) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (4-methylphenyl) 3-aminopropanoate.

Molecular Properties

Compound Name(4-methylphenyl) 3-aminopropanoate
PubChem CID82111472
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(4-methylphenyl) 3-aminopropanoate
SMILESCc1ccc(OC(=O)CCN)cc1
InChIInChI=1S/C10H13NO2/c1-8-2-4-9(5-3-8)13-10(12)6-7-11/h2-5H,6-7,11H2,1H3
InChIKeyMVMBHROGUUNWGE-UHFFFAOYSA-N
XLogP1.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-aminopropanoate?
The IUPAC name of (4-methylphenyl) 3-aminopropanoate (CID 82111472) is (4-methylphenyl) 3-aminopropanoate.
What is the SMILES notation for (4-methylphenyl) 3-aminopropanoate?
The canonical SMILES for (4-methylphenyl) 3-aminopropanoate is Cc1ccc(OC(=O)CCN)cc1.
What is the InChIKey of (4-methylphenyl) 3-aminopropanoate?
The InChIKey is MVMBHROGUUNWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-8-2-4-9(5-3-8)13-10(12)6-7-11/h2-5H,6-7,11H2,1H3.
What are the key properties of (4-methylphenyl) 3-aminopropanoate?
(4-methylphenyl) 3-aminopropanoate has a molecular weight of 179.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-aminopropanoate is sourced from PubChem (CID 82111472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).