3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine

C13H21NO2 — CID 123766424

IUPAC3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine
SMILESCC1C=CC(COC2COCCC2N)=CC1
InChIInChI=1S/C13H21NO2/c1-10-2-4-11(5-3-10)8-16-13-9-15-7-6-12(13)14/h2,4-5,10,12-13H,3,6-9,14H2,1H3
InChIKeyOBPNKOQWAADXQG-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.64
Rot. Bonds3

About 3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine

3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine (PubChem CID 123766424) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine.

Molecular Properties

Compound Name3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine
PubChem CID123766424
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine
SMILESCC1C=CC(COC2COCCC2N)=CC1
InChIInChI=1S/C13H21NO2/c1-10-2-4-11(5-3-10)8-16-13-9-15-7-6-12(13)14/h2,4-5,10,12-13H,3,6-9,14H2,1H3
InChIKeyOBPNKOQWAADXQG-UHFFFAOYSA-N
XLogP1.64
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine?
The IUPAC name of 3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine (CID 123766424) is 3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine.
What is the SMILES notation for 3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine?
The canonical SMILES for 3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine is CC1C=CC(COC2COCCC2N)=CC1.
What is the InChIKey of 3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine?
The InChIKey is OBPNKOQWAADXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10-2-4-11(5-3-10)8-16-13-9-15-7-6-12(13)14/h2,4-5,10,12-13H,3,6-9,14H2,1H3.
What are the key properties of 3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine?
3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine has a molecular weight of 223.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine is sourced from PubChem (CID 123766424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).