1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine

C13H21NO2 — CID 68905941

IUPAC1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine
SMILESC=CC1(OCC)C=CC(OCN(C)C)=CC1
InChIInChI=1S/C13H21NO2/c1-5-13(16-6-2)9-7-12(8-10-13)15-11-14(3)4/h5,7-9H,1,6,10-11H2,2-4H3
InChIKeyIDVJRWCOCGHKJC-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.33
Rot. Bonds6

About 1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine

1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine (PubChem CID 68905941) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine
PubChem CID68905941
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine
SMILESC=CC1(OCC)C=CC(OCN(C)C)=CC1
InChIInChI=1S/C13H21NO2/c1-5-13(16-6-2)9-7-12(8-10-13)15-11-14(3)4/h5,7-9H,1,6,10-11H2,2-4H3
InChIKeyIDVJRWCOCGHKJC-UHFFFAOYSA-N
XLogP2.33
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine?
The IUPAC name of 1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine (CID 68905941) is 1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine?
The canonical SMILES for 1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine is C=CC1(OCC)C=CC(OCN(C)C)=CC1.
What is the InChIKey of 1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine?
The InChIKey is IDVJRWCOCGHKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-13(16-6-2)9-7-12(8-10-13)15-11-14(3)4/h5,7-9H,1,6,10-11H2,2-4H3.
What are the key properties of 1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine?
1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine has a molecular weight of 223.32 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylmethanamine is sourced from PubChem (CID 68905941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).