4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine

C19H29NO3 — CID 666771

IUPAC4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine
SMILESCC(C)CCC(CCN1CCOCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H29NO3/c1-15(2)3-4-16(7-8-20-9-11-21-12-10-20)17-5-6-18-19(13-17)23-14-22-18/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3
InChIKeySHROANCCKWVCHN-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.66
Rot. Bonds7

About 4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine

4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine (PubChem CID 666771) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine
PubChem CID666771
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine
SMILESCC(C)CCC(CCN1CCOCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H29NO3/c1-15(2)3-4-16(7-8-20-9-11-21-12-10-20)17-5-6-18-19(13-17)23-14-22-18/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3
InChIKeySHROANCCKWVCHN-UHFFFAOYSA-N
XLogP3.66
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine (CID 666771) is 4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine is CC(C)CCC(CCN1CCOCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine?
The InChIKey is SHROANCCKWVCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-15(2)3-4-16(7-8-20-9-11-21-12-10-20)17-5-6-18-19(13-17)23-14-22-18/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3.
What are the key properties of 4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine?
4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine has a molecular weight of 319.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]morpholine is sourced from PubChem (CID 666771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).