2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride

C13H24ClNO — CID 126477890

IUPAC2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride
SMILESCC1C(=O)C(CN(C)C)C2CC1C2(C)C.Cl
InChIInChI=1S/C13H23NO.ClH/c1-8-10-6-11(13(10,2)3)9(12(8)15)7-14(4)5;/h8-11H,6-7H2,1-5H3;1H
InChIKeyMDROXHMTHGYTBT-UHFFFAOYSA-N
MW245.79 g/mol
LogP2.47
Rot. Bonds2

About 2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride

2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride (PubChem CID 126477890) has the molecular formula C13H24ClNO and a molecular weight of 245.79 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride
PubChem CID126477890
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC Name2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride
SMILESCC1C(=O)C(CN(C)C)C2CC1C2(C)C.Cl
InChIInChI=1S/C13H23NO.ClH/c1-8-10-6-11(13(10,2)3)9(12(8)15)7-14(4)5;/h8-11H,6-7H2,1-5H3;1H
InChIKeyMDROXHMTHGYTBT-UHFFFAOYSA-N
XLogP2.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.79
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one
CID 130898720
dimethyl-[[(1R,2R,4R,5S)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]azanium
CID 6581901
dimethyl-[(5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]azanium
CID 4263674
2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 11038
(1S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 122598312
2,5-bis[(dimethylamino)methyl]cyclopentan-1-one;methane
CID 157418775
(1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine
CID 130848992
(1R,4S,6R)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
CID 131020797
N,N-dimethyl-1-[(1R,2R)-2-methylcyclopropyl]methanamine
CID 129256150
N,N-dimethyl-1-[(2S)-2-methylcyclopropyl]methanamine
CID 153082605
(1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 50903533
6-[(dimethylamino)methyl]-2,2-dimethylcyclohexan-1-one
CID 69350867

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride?
The IUPAC name of 2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride (CID 126477890) is 2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride?
The canonical SMILES for 2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride is CC1C(=O)C(CN(C)C)C2CC1C2(C)C.Cl.
What is the InChIKey of 2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride?
The InChIKey is MDROXHMTHGYTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO.ClH/c1-8-10-6-11(13(10,2)3)9(12(8)15)7-14(4)5;/h8-11H,6-7H2,1-5H3;1H.
What are the key properties of 2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride?
2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride has a molecular weight of 245.79 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride is sourced from PubChem (CID 126477890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).