(2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate

C13H19NO2 — CID 155526970

IUPAC(2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate
SMILESCc1ccc(C(C)C)cc1OC(=O)CCN
InChIInChI=1S/C13H19NO2/c1-9(2)11-5-4-10(3)12(8-11)16-13(15)6-7-14/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyOPJGZHJPXMSQSQ-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.37
Rot. Bonds4

About (2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate

(2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate (PubChem CID 155526970) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate
PubChem CID155526970
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate
SMILESCc1ccc(C(C)C)cc1OC(=O)CCN
InChIInChI=1S/C13H19NO2/c1-9(2)11-5-4-10(3)12(8-11)16-13(15)6-7-14/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyOPJGZHJPXMSQSQ-UHFFFAOYSA-N
XLogP2.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.37
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 (2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate?
The IUPAC name of (2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate (CID 155526970) is (2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate.
What is the SMILES notation for (2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate?
The canonical SMILES for (2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate is Cc1ccc(C(C)C)cc1OC(=O)CCN.
What is the InChIKey of (2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate?
The InChIKey is OPJGZHJPXMSQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)11-5-4-10(3)12(8-11)16-13(15)6-7-14/h4-5,8-9H,6-7,14H2,1-3H3.
What are the key properties of (2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate?
(2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate has a molecular weight of 221.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-propan-2-ylphenyl) 3-aminopropanoate is sourced from PubChem (CID 155526970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).