1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one

C16H31NO — CID 20750267

IUPAC1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)NC(C(=O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C16H31NO/c1-15(2,3)14(18)13(17-16(4,5)6)12-10-8-7-9-11-12/h12-13,17H,7-11H2,1-6H3
InChIKeyXNXBBDHSHNPSRD-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.94
Rot. Bonds3

About 1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one

1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one (PubChem CID 20750267) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one
PubChem CID20750267
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)NC(C(=O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C16H31NO/c1-15(2,3)14(18)13(17-16(4,5)6)12-10-8-7-9-11-12/h12-13,17H,7-11H2,1-6H3
InChIKeyXNXBBDHSHNPSRD-UHFFFAOYSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one (CID 20750267) is 1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one is CC(C)(C)NC(C(=O)C(C)(C)C)C1CCCCC1.
What is the InChIKey of 1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one?
The InChIKey is XNXBBDHSHNPSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-15(2,3)14(18)13(17-16(4,5)6)12-10-8-7-9-11-12/h12-13,17H,7-11H2,1-6H3.
What are the key properties of 1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one?
1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one has a molecular weight of 253.43 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 20750267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).