4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride

C13H26ClNO — CID 2972871

IUPAC4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride
SMILESCN(C)CC1CC(C(C)(C)C)CCC1=O.Cl
InChIInChI=1S/C13H25NO.ClH/c1-13(2,3)11-6-7-12(15)10(8-11)9-14(4)5;/h10-11H,6-9H2,1-5H3;1H
InChIKeyISPUKOXCXSRWAA-UHFFFAOYSA-N
MW247.81 g/mol
LogP3.00
Rot. Bonds2

About 4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride

4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride (PubChem CID 2972871) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is 4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride
PubChem CID2972871
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC Name4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride
SMILESCN(C)CC1CC(C(C)(C)C)CCC1=O.Cl
InChIInChI=1S/C13H25NO.ClH/c1-13(2,3)11-6-7-12(15)10(8-11)9-14(4)5;/h10-11H,6-9H2,1-5H3;1H
InChIKeyISPUKOXCXSRWAA-UHFFFAOYSA-N
XLogP3.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride?
The IUPAC name of 4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride (CID 2972871) is 4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride.
What is the SMILES notation for 4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride?
The canonical SMILES for 4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride is CN(C)CC1CC(C(C)(C)C)CCC1=O.Cl.
What is the InChIKey of 4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride?
The InChIKey is ISPUKOXCXSRWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO.ClH/c1-13(2,3)11-6-7-12(15)10(8-11)9-14(4)5;/h10-11H,6-9H2,1-5H3;1H.
What are the key properties of 4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride?
4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride has a molecular weight of 247.81 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride is sourced from PubChem (CID 2972871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).