2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde

C21H25NO — CID 44586840

IUPAC2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde
SMILESCC(C)=CCCc1ccc(C=O)c(-c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C21H25NO/c1-16(2)6-5-7-17-8-9-19(15-23)21(14-17)18-10-12-20(13-11-18)22(3)4/h6,8-15H,5,7H2,1-4H3
InChIKeyRMWYKKYNFLDRSW-UHFFFAOYSA-N
MW307.44 g/mol
LogP5.13
Rot. Bonds6

About 2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde

2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde (PubChem CID 44586840) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde
PubChem CID44586840
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde
SMILESCC(C)=CCCc1ccc(C=O)c(-c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C21H25NO/c1-16(2)6-5-7-17-8-9-19(15-23)21(14-17)18-10-12-20(13-11-18)22(3)4/h6,8-15H,5,7H2,1-4H3
InChIKeyRMWYKKYNFLDRSW-UHFFFAOYSA-N
XLogP5.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde (CID 44586840) is 2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde is CC(C)=CCCc1ccc(C=O)c(-c2ccc(N(C)C)cc2)c1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde?
The InChIKey is RMWYKKYNFLDRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-16(2)6-5-7-17-8-9-19(15-23)21(14-17)18-10-12-20(13-11-18)22(3)4/h6,8-15H,5,7H2,1-4H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde?
2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde has a molecular weight of 307.44 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)benzaldehyde is sourced from PubChem (CID 44586840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).