4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one

C18H27NO — CID 12595653

IUPAC4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one
SMILESCN(C)C1(c2ccc(C(C)(C)C)cc2)CCC(=O)CC1
InChIInChI=1S/C18H27NO/c1-17(2,3)14-6-8-15(9-7-14)18(19(4)5)12-10-16(20)11-13-18/h6-9H,10-13H2,1-5H3
InChIKeyPQPUNVBDTHUQDJ-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.88
Rot. Bonds2

About 4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one

4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one (PubChem CID 12595653) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one
PubChem CID12595653
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one
SMILESCN(C)C1(c2ccc(C(C)(C)C)cc2)CCC(=O)CC1
InChIInChI=1S/C18H27NO/c1-17(2,3)14-6-8-15(9-7-14)18(19(4)5)12-10-16(20)11-13-18/h6-9H,10-13H2,1-5H3
InChIKeyPQPUNVBDTHUQDJ-UHFFFAOYSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one?
The IUPAC name of 4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one (CID 12595653) is 4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one.
What is the SMILES notation for 4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one?
The canonical SMILES for 4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one is CN(C)C1(c2ccc(C(C)(C)C)cc2)CCC(=O)CC1.
What is the InChIKey of 4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one?
The InChIKey is PQPUNVBDTHUQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-17(2,3)14-6-8-15(9-7-14)18(19(4)5)12-10-16(20)11-13-18/h6-9H,10-13H2,1-5H3.
What are the key properties of 4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one?
4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one has a molecular weight of 273.42 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-4-(dimethylamino)cyclohexan-1-one is sourced from PubChem (CID 12595653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).