3-[(4,4-dimethylcyclohexyl)methyl]azetidine

C12H23N — CID 130596177

IUPAC3-[(4,4-dimethylcyclohexyl)methyl]azetidine
SMILESCC1(C)CCC(CC2CNC2)CC1
InChIInChI=1S/C12H23N/c1-12(2)5-3-10(4-6-12)7-11-8-13-9-11/h10-11,13H,3-9H2,1-2H3
InChIKeyJCBOVJXXDZCIIO-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.81
Rot. Bonds2

About 3-[(4,4-dimethylcyclohexyl)methyl]azetidine

3-[(4,4-dimethylcyclohexyl)methyl]azetidine (PubChem CID 130596177) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 3-[(4,4-dimethylcyclohexyl)methyl]azetidine.

Molecular Properties

Compound Name3-[(4,4-dimethylcyclohexyl)methyl]azetidine
PubChem CID130596177
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name3-[(4,4-dimethylcyclohexyl)methyl]azetidine
SMILESCC1(C)CCC(CC2CNC2)CC1
InChIInChI=1S/C12H23N/c1-12(2)5-3-10(4-6-12)7-11-8-13-9-11/h10-11,13H,3-9H2,1-2H3
InChIKeyJCBOVJXXDZCIIO-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(cyclopropylmethyl)azetidine
CID 62314893
3-[(4-tert-butylcyclohexyl)methyl]azetidine
CID 104574692
acetylene;4-ethyl-1,1-dimethylcyclohexane
CID 142009722
4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane
CID 130596602
CID 178011820
CID 178011820
4-(azetidin-3-ylmethyl)-1-(2,2-difluoroethyl)piperidine
CID 126573560
[(1S)-3,3-dimethylcyclopentyl]methanol
CID 159914707
(3R)-3-(cyclopentylmethyl)piperidine
CID 94379259
4-(piperidin-4-ylmethyl)piperidine
CID 14123199
N-[2-(azetidin-3-yl)ethyl]-1-methylcyclopropan-1-amine
CID 116680425
2-[(4,4-dimethylcyclohexyl)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 142266133
(3S)-3-(cyclohexylmethyl)pyrrolidine
CID 86324106

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethylcyclohexyl)methyl]azetidine?
The IUPAC name of 3-[(4,4-dimethylcyclohexyl)methyl]azetidine (CID 130596177) is 3-[(4,4-dimethylcyclohexyl)methyl]azetidine.
What is the SMILES notation for 3-[(4,4-dimethylcyclohexyl)methyl]azetidine?
The canonical SMILES for 3-[(4,4-dimethylcyclohexyl)methyl]azetidine is CC1(C)CCC(CC2CNC2)CC1.
What is the InChIKey of 3-[(4,4-dimethylcyclohexyl)methyl]azetidine?
The InChIKey is JCBOVJXXDZCIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-12(2)5-3-10(4-6-12)7-11-8-13-9-11/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 3-[(4,4-dimethylcyclohexyl)methyl]azetidine?
3-[(4,4-dimethylcyclohexyl)methyl]azetidine has a molecular weight of 181.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethylcyclohexyl)methyl]azetidine is sourced from PubChem (CID 130596177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).