(3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one

C21H25NO — CID 134963193

IUPAC(3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one
SMILESCc1ccc([C@]2(c3ccc(N(C)C)cc3)CCCC(=O)C2)cc1
InChIInChI=1S/C21H25NO/c1-16-6-8-17(9-7-16)21(14-4-5-20(23)15-21)18-10-12-19(13-11-18)22(2)3/h6-13H,4-5,14-15H2,1-3H3/t21-/m0/s1
InChIKeyCRRPLWWGIQGNSN-NRFANRHFSA-N
MW307.44 g/mol
LogP4.49
Rot. Bonds3

About (3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one

(3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one (PubChem CID 134963193) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one
PubChem CID134963193
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one
SMILESCc1ccc([C@]2(c3ccc(N(C)C)cc3)CCCC(=O)C2)cc1
InChIInChI=1S/C21H25NO/c1-16-6-8-17(9-7-16)21(14-4-5-20(23)15-21)18-10-12-19(13-11-18)22(2)3/h6-13H,4-5,14-15H2,1-3H3/t21-/m0/s1
InChIKeyCRRPLWWGIQGNSN-NRFANRHFSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4'-Bis(dimethylamino)benzophenone
CID 7031
4,4'-Bis(diethylamino)benzophenone
CID 66663
4-Dimethylaminochalcone
CID 5377268
4-(Dimethylamino)benzophenone
CID 10737
4,4'-(3-Oxo-1,5-pentanediyl)bis(N,N-dimethyl-N-2-propenylbenzenaminium) dibromide
CID 9820
2,6-Bis(4-(dimethylamino)benzylidene)-1-cyclohexanone
CID 1550696
4-Dimethylamino-4'-fluorochalcone
CID 5709047
2,5-Bis(4-dimethylaminobenzylidene)cyclopentanone
CID 6382486
BW284C51
CID 1338
1,2-Bis(4-(dimethylamino)phenyl)ethane-1,2-dione
CID 222570
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
CID 1551607
(E)-1-(4-dimethylaminophenyl)-3-phenylprop-2-en-1-one
CID 5356057

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one?
The IUPAC name of (3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one (CID 134963193) is (3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one.
What is the SMILES notation for (3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one?
The canonical SMILES for (3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one is Cc1ccc([C@]2(c3ccc(N(C)C)cc3)CCCC(=O)C2)cc1.
What is the InChIKey of (3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one?
The InChIKey is CRRPLWWGIQGNSN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25NO/c1-16-6-8-17(9-7-16)21(14-4-5-20(23)15-21)18-10-12-19(13-11-18)22(2)3/h6-13H,4-5,14-15H2,1-3H3/t21-/m0/s1.
What are the key properties of (3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one?
(3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one has a molecular weight of 307.44 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)cyclohexan-1-one is sourced from PubChem (CID 134963193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).