3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal

C12H15NO — CID 174475918

IUPAC3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal
SMILESCc1ccc(N(C)C)cc1C=CC=O
InChIInChI=1S/C12H15NO/c1-10-6-7-12(13(2)3)9-11(10)5-4-8-14/h4-9H,1-3H3
InChIKeyZRPXXSFRJJUAOQ-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.27
Rot. Bonds3

About 3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal

3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal (PubChem CID 174475918) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal.

Molecular Properties

Compound Name3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal
PubChem CID174475918
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal
SMILESCc1ccc(N(C)C)cc1C=CC=O
InChIInChI=1S/C12H15NO/c1-10-6-7-12(13(2)3)9-11(10)5-4-8-14/h4-9H,1-3H3
InChIKeyZRPXXSFRJJUAOQ-UHFFFAOYSA-N
XLogP2.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[5-(dimethylamino)-2-methylphenyl]prop-2-enal?
The IUPAC name of 3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal (CID 174475918) is 3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal.
What is the SMILES notation for 3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal?
The canonical SMILES for 3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal is Cc1ccc(N(C)C)cc1C=CC=O.
What is the InChIKey of 3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal?
The InChIKey is ZRPXXSFRJJUAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-10-6-7-12(13(2)3)9-11(10)5-4-8-14/h4-9H,1-3H3.
What are the key properties of 3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal?
3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal has a molecular weight of 189.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal is sourced from PubChem (CID 174475918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).