4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one

C16H31NO2 — CID 79379920

IUPAC4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one
SMILESCN(CC1CC(C(C)(C)C)CCC1=O)CC(C)(C)O
InChIInChI=1S/C16H31NO2/c1-15(2,3)13-7-8-14(18)12(9-13)10-17(6)11-16(4,5)19/h12-13,19H,7-11H2,1-6H3
InChIKeySVPGZRNGMSVWMP-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.72
Rot. Bonds4

About 4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one

4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one (PubChem CID 79379920) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one
PubChem CID79379920
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one
SMILESCN(CC1CC(C(C)(C)C)CCC1=O)CC(C)(C)O
InChIInChI=1S/C16H31NO2/c1-15(2,3)13-7-8-14(18)12(9-13)10-17(6)11-16(4,5)19/h12-13,19H,7-11H2,1-6H3
InChIKeySVPGZRNGMSVWMP-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one (CID 79379920) is 4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one is CN(CC1CC(C(C)(C)C)CCC1=O)CC(C)(C)O.
What is the InChIKey of 4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one?
The InChIKey is SVPGZRNGMSVWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-15(2,3)13-7-8-14(18)12(9-13)10-17(6)11-16(4,5)19/h12-13,19H,7-11H2,1-6H3.
What are the key properties of 4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one?
4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one has a molecular weight of 269.43 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one is sourced from PubChem (CID 79379920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).