2-(3-amino-4-ethylphenyl)propanal

C11H15NO — CID 134639349

IUPAC2-(3-amino-4-ethylphenyl)propanal
SMILESCCc1ccc(C(C)C=O)cc1N
InChIInChI=1S/C11H15NO/c1-3-9-4-5-10(6-11(9)12)8(2)7-13/h4-8H,3,12H2,1-2H3
InChIKeyQPBMHARVUOYONA-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.13
Rot. Bonds3

About 2-(3-amino-4-ethylphenyl)propanal

2-(3-amino-4-ethylphenyl)propanal (PubChem CID 134639349) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-(3-amino-4-ethylphenyl)propanal.

Molecular Properties

Compound Name2-(3-amino-4-ethylphenyl)propanal
PubChem CID134639349
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-(3-amino-4-ethylphenyl)propanal
SMILESCCc1ccc(C(C)C=O)cc1N
InChIInChI=1S/C11H15NO/c1-3-9-4-5-10(6-11(9)12)8(2)7-13/h4-8H,3,12H2,1-2H3
InChIKeyQPBMHARVUOYONA-UHFFFAOYSA-N
XLogP2.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-ethylphenyl)propanal?
The IUPAC name of 2-(3-amino-4-ethylphenyl)propanal (CID 134639349) is 2-(3-amino-4-ethylphenyl)propanal.
What is the SMILES notation for 2-(3-amino-4-ethylphenyl)propanal?
The canonical SMILES for 2-(3-amino-4-ethylphenyl)propanal is CCc1ccc(C(C)C=O)cc1N.
What is the InChIKey of 2-(3-amino-4-ethylphenyl)propanal?
The InChIKey is QPBMHARVUOYONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-3-9-4-5-10(6-11(9)12)8(2)7-13/h4-8H,3,12H2,1-2H3.
What are the key properties of 2-(3-amino-4-ethylphenyl)propanal?
2-(3-amino-4-ethylphenyl)propanal has a molecular weight of 177.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-ethylphenyl)propanal is sourced from PubChem (CID 134639349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).