6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde

C21H27NO — CID 24858676

IUPAC6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)=CCCC1=CC=C(C=O)C(c2ccc(N(C)C)cc2)C1
InChIInChI=1S/C21H27NO/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/h6,8-13,15,21H,5,7,14H2,1-4H3
InChIKeyYPAIYMDPUOZEHJ-UHFFFAOYSA-N
MW309.45 g/mol
LogP5.04
Rot. Bonds6

About 6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde

6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 24858676) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID24858676
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)=CCCC1=CC=C(C=O)C(c2ccc(N(C)C)cc2)C1
InChIInChI=1S/C21H27NO/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/h6,8-13,15,21H,5,7,14H2,1-4H3
InChIKeyYPAIYMDPUOZEHJ-UHFFFAOYSA-N
XLogP5.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,4'-Bis(dimethylamino)benzophenone
CID 7031
4-(Dimethylamino)Benzaldehyde
CID 7479
4-(Diethylamino)benzaldehyde
CID 67114
4-(Dimethylamino)cinnamaldehyde
CID 5284506
4-Dimethylaminochalcone
CID 5377268
4-(Dimethylamino)benzophenone
CID 10737
4-Dimethylaminoacetophenone
CID 75037
2,6-Bis(4-(dimethylamino)benzylidene)-1-cyclohexanone
CID 1550696
4-(4-Methylpiperazin-1-yl)benzaldehyde
CID 736533
4-(Azepan-1-yl)benzaldehyde
CID 2507867
4-Dimethylamino-4'-fluorochalcone
CID 5709047
4-(Piperidin-1-yl)benzaldehyde
CID 291354

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde (CID 24858676) is 6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde is CC(C)=CCCC1=CC=C(C=O)C(c2ccc(N(C)C)cc2)C1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is YPAIYMDPUOZEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/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/h6,8-13,15,21H,5,7,14H2,1-4H3.
What are the key properties of 6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 309.45 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 24858676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).