3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine

C21H35NO — CID 166004675

IUPAC3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine
SMILESCC(C)(C)Cc1ccc(COCN2CC(CC(C)(C)C)C2)cc1
InChIInChI=1S/C21H35NO/c1-20(2,3)11-17-7-9-18(10-8-17)15-23-16-22-13-19(14-22)12-21(4,5)6/h7-10,19H,11-16H2,1-6H3
InChIKeyNJSPGDLETYYZCT-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.12
Rot. Bonds6

About 3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine

3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine (PubChem CID 166004675) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine
PubChem CID166004675
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine
SMILESCC(C)(C)Cc1ccc(COCN2CC(CC(C)(C)C)C2)cc1
InChIInChI=1S/C21H35NO/c1-20(2,3)11-17-7-9-18(10-8-17)15-23-16-22-13-19(14-22)12-21(4,5)6/h7-10,19H,11-16H2,1-6H3
InChIKeyNJSPGDLETYYZCT-UHFFFAOYSA-N
XLogP5.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-dimethylpropyl)-4-[[3-(2,2-dimethylpropyl)cyclopentyl]methoxymethyl]benzene
CID 140907989
[1-(phenylmethoxymethyl)piperidin-3-yl]methanol
CID 123481492
1-(4,4-dimethylpentyl)-4-[[4-(2,2-dimethylpropyl)phenyl]methyl]piperidine
CID 155706081
1-[[4-(2,2-dimethylpropyl)phenyl]methyl]piperazine
CID 117368978
N-[[1-(phenylmethoxymethyl)piperidin-4-yl]methyl]ethanamine
CID 102940753
N,N'-bis[[4-(2,2-dimethylpropyl)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;1-[[4-(2,2-dimethylpropyl)phenyl]methyl]-4-[[1-[[4-(2,2-dimethylpropyl)phenyl]methyl]piperidin-4-yl]methyl]piperidine;1-[[4-(2,2-dimethylpropyl)phenyl]methyl]-3-[[1-[[4-(2,2-dimethylpropyl)phenyl]methyl]pyrrolidin-3-yl]methyl]pyrrolidine
CID 163736251
2-[1-(phenylmethoxymethyl)-2,5-dihydropyrrol-3-yl]propan-2-ol
CID 141180264
1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene
CID 87735220
1-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine
CID 140988920
4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine
CID 167068129
1-[[4-(2,2-dimethylpropyl)phenyl]methyl]cyclopropan-1-amine
CID 117310114
[4-(2,2-dimethylpropyl)phenyl]-trimethyl-λ4-sulfane
CID 166984179

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine?
The IUPAC name of 3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine (CID 166004675) is 3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine?
The canonical SMILES for 3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine is CC(C)(C)Cc1ccc(COCN2CC(CC(C)(C)C)C2)cc1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine?
The InChIKey is NJSPGDLETYYZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO/c1-20(2,3)11-17-7-9-18(10-8-17)15-23-16-22-13-19(14-22)12-21(4,5)6/h7-10,19H,11-16H2,1-6H3.
What are the key properties of 3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine?
3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine has a molecular weight of 317.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methoxymethyl]azetidine is sourced from PubChem (CID 166004675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).