(5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde

C21H27NO — CID 24859260

IUPAC(5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)=CC[C@H]1C(C)=CC=C(C=O)[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H27NO/c1-15(2)6-13-20-16(3)7-8-18(14-23)21(20)17-9-11-19(12-10-17)22(4)5/h6-12,14,20-21H,13H2,1-5H3/t20-,21+/m0/s1
InChIKeyLSQQIQKWCKRYHE-LEWJYISDSA-N
MW309.45 g/mol
LogP4.89
Rot. Bonds5

About (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde

(5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 24859260) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name(5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID24859260
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)=CC[C@H]1C(C)=CC=C(C=O)[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H27NO/c1-15(2)6-13-20-16(3)7-8-18(14-23)21(20)17-9-11-19(12-10-17)22(4)5/h6-12,14,20-21H,13H2,1-5H3/t20-,21+/m0/s1
InChIKeyLSQQIQKWCKRYHE-LEWJYISDSA-N
XLogP4.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.89
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 (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde (CID 24859260) is (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde is CC(C)=CC[C@H]1C(C)=CC=C(C=O)[C@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is LSQQIQKWCKRYHE-LEWJYISDSA-N. The full InChI is InChI=1S/C21H27NO/c1-15(2)6-13-20-16(3)7-8-18(14-23)21(20)17-9-11-19(12-10-17)22(4)5/h6-12,14,20-21H,13H2,1-5H3/t20-,21+/m0/s1.
What are the key properties of (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
(5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 309.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 24859260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).