3-(2-amino-5-ethylphenyl)prop-2-enal

C11H13NO — CID 169459104

IUPAC3-(2-amino-5-ethylphenyl)prop-2-enal
SMILESCCc1ccc(N)c(C=CC=O)c1
InChIInChI=1S/C11H13NO/c1-2-9-5-6-11(12)10(8-9)4-3-7-13/h3-8H,2,12H2,1H3
InChIKeyPVNMARMXGJFQLO-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.04
Rot. Bonds3

About 3-(2-amino-5-ethylphenyl)prop-2-enal

3-(2-amino-5-ethylphenyl)prop-2-enal (PubChem CID 169459104) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-(2-amino-5-ethylphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(2-amino-5-ethylphenyl)prop-2-enal
PubChem CID169459104
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3-(2-amino-5-ethylphenyl)prop-2-enal
SMILESCCc1ccc(N)c(C=CC=O)c1
InChIInChI=1S/C11H13NO/c1-2-9-5-6-11(12)10(8-9)4-3-7-13/h3-8H,2,12H2,1H3
InChIKeyPVNMARMXGJFQLO-UHFFFAOYSA-N
XLogP2.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.04
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-ethylphenyl)prop-2-enal?
The IUPAC name of 3-(2-amino-5-ethylphenyl)prop-2-enal (CID 169459104) is 3-(2-amino-5-ethylphenyl)prop-2-enal.
What is the SMILES notation for 3-(2-amino-5-ethylphenyl)prop-2-enal?
The canonical SMILES for 3-(2-amino-5-ethylphenyl)prop-2-enal is CCc1ccc(N)c(C=CC=O)c1.
What is the InChIKey of 3-(2-amino-5-ethylphenyl)prop-2-enal?
The InChIKey is PVNMARMXGJFQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-9-5-6-11(12)10(8-9)4-3-7-13/h3-8H,2,12H2,1H3.
What are the key properties of 3-(2-amino-5-ethylphenyl)prop-2-enal?
3-(2-amino-5-ethylphenyl)prop-2-enal has a molecular weight of 175.23 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-ethylphenyl)prop-2-enal is sourced from PubChem (CID 169459104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).