3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine

C13H21NO — CID 155031170

IUPAC3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine
SMILESCCC1=CC(OC2CC(NC)C2)=CCC1
InChIInChI=1S/C13H21NO/c1-3-10-5-4-6-12(7-10)15-13-8-11(9-13)14-2/h6-7,11,13-14H,3-5,8-9H2,1-2H3
InChIKeyIMBDDNNQXLPKTK-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.77
Rot. Bonds4

About 3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine

3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine (PubChem CID 155031170) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine
PubChem CID155031170
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine
SMILESCCC1=CC(OC2CC(NC)C2)=CCC1
InChIInChI=1S/C13H21NO/c1-3-10-5-4-6-12(7-10)15-13-8-11(9-13)14-2/h6-7,11,13-14H,3-5,8-9H2,1-2H3
InChIKeyIMBDDNNQXLPKTK-UHFFFAOYSA-N
XLogP2.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine?
The IUPAC name of 3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine (CID 155031170) is 3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine.
What is the SMILES notation for 3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine?
The canonical SMILES for 3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine is CCC1=CC(OC2CC(NC)C2)=CCC1.
What is the InChIKey of 3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine?
The InChIKey is IMBDDNNQXLPKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-10-5-4-6-12(7-10)15-13-8-11(9-13)14-2/h6-7,11,13-14H,3-5,8-9H2,1-2H3.
What are the key properties of 3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine?
3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine has a molecular weight of 207.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylcyclohexa-1,5-dien-1-yl)oxy-N-methylcyclobutan-1-amine is sourced from PubChem (CID 155031170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).