3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine

C12H19NO — CID 173071040

IUPAC3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine
SMILESCC(C)N1CC(OC2=CCCC=C2)C1
InChIInChI=1S/C12H19NO/c1-10(2)13-8-12(9-13)14-11-6-4-3-5-7-11/h4,6-7,10,12H,3,5,8-9H2,1-2H3
InChIKeyZERGEONOVHEAJB-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.33
Rot. Bonds3

About 3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine

3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine (PubChem CID 173071040) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine
PubChem CID173071040
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine
SMILESCC(C)N1CC(OC2=CCCC=C2)C1
InChIInChI=1S/C12H19NO/c1-10(2)13-8-12(9-13)14-11-6-4-3-5-7-11/h4,6-7,10,12H,3,5,8-9H2,1-2H3
InChIKeyZERGEONOVHEAJB-UHFFFAOYSA-N
XLogP2.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2Z,4Z)-5-fluoro-6-methylhepta-2,4-dien-4-yl]oxy-1-methylazetidine
CID 134530858
N-(2-cyclohexa-1,5-dien-1-yloxyethyl)-N-propan-2-ylpropan-2-amine
CID 17898820
2-cyclohexa-1,5-dien-1-yloxy-N,N-diethylethanamine
CID 20156375
2-cyclohexa-1,5-dien-1-yloxy-N,N-dimethylethanamine
CID 22619772
4-Propan-2-yl-2,3,5,6-tetrahydro-1,4-benzoxazine
CID 60067171
2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine
CID 139302734
2-cyclohexa-1,5-dien-1-yloxy-N-ethyl-N-methylethanamine
CID 142036077
2-cyclohexa-2,4-dien-1-yloxy-N-ethyl-N-methylethanamine
CID 143193252
N,N-diethyl-2-(4-methoxycyclohexa-1,5-dien-1-yl)oxyethanamine
CID 143792123
(6R)-3-ethoxy-1,6-dimethyl-3,6-dihydro-2H-pyridine
CID 155070463
1-Methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine
CID 170092929
1-cyclopentyl-3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyazetidine
CID 170103021

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine (CID 173071040) is 3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine is CC(C)N1CC(OC2=CCCC=C2)C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine?
The InChIKey is ZERGEONOVHEAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-10(2)13-8-12(9-13)14-11-6-4-3-5-7-11/h4,6-7,10,12H,3,5,8-9H2,1-2H3.
What are the key properties of 3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine?
3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine has a molecular weight of 193.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yloxy-1-propan-2-ylazetidine is sourced from PubChem (CID 173071040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).