3-[2-(ethylamino)-3-methylphenyl]propanal

C12H17NO — CID 143063352

IUPAC3-[2-(ethylamino)-3-methylphenyl]propanal
SMILESCCNc1c(C)cccc1CCC=O
InChIInChI=1S/C12H17NO/c1-3-13-12-10(2)6-4-7-11(12)8-5-9-14/h4,6-7,9,13H,3,5,8H2,1-2H3
InChIKeyBLXIDXALGWKPGY-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.56
Rot. Bonds5

About 3-[2-(ethylamino)-3-methylphenyl]propanal

3-[2-(ethylamino)-3-methylphenyl]propanal (PubChem CID 143063352) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-[2-(ethylamino)-3-methylphenyl]propanal.

Molecular Properties

Compound Name3-[2-(ethylamino)-3-methylphenyl]propanal
PubChem CID143063352
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-[2-(ethylamino)-3-methylphenyl]propanal
SMILESCCNc1c(C)cccc1CCC=O
InChIInChI=1S/C12H17NO/c1-3-13-12-10(2)6-4-7-11(12)8-5-9-14/h4,6-7,9,13H,3,5,8H2,1-2H3
InChIKeyBLXIDXALGWKPGY-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)-3-methylphenyl]propanal?
The IUPAC name of 3-[2-(ethylamino)-3-methylphenyl]propanal (CID 143063352) is 3-[2-(ethylamino)-3-methylphenyl]propanal.
What is the SMILES notation for 3-[2-(ethylamino)-3-methylphenyl]propanal?
The canonical SMILES for 3-[2-(ethylamino)-3-methylphenyl]propanal is CCNc1c(C)cccc1CCC=O.
What is the InChIKey of 3-[2-(ethylamino)-3-methylphenyl]propanal?
The InChIKey is BLXIDXALGWKPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-13-12-10(2)6-4-7-11(12)8-5-9-14/h4,6-7,9,13H,3,5,8H2,1-2H3.
What are the key properties of 3-[2-(ethylamino)-3-methylphenyl]propanal?
3-[2-(ethylamino)-3-methylphenyl]propanal has a molecular weight of 191.27 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)-3-methylphenyl]propanal is sourced from PubChem (CID 143063352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).