N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine

C16H21NO4 — CID 60958341

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESc1cc(CNC2CCC3(CC2)OCCO3)c2c(c1)OCO2
InChIInChI=1S/C16H21NO4/c1-2-12(15-14(3-1)18-11-19-15)10-17-13-4-6-16(7-5-13)20-8-9-21-16/h1-3,13,17H,4-11H2
InChIKeyQNIVHMUWTLXHJO-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.19
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine

N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 60958341) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID60958341
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESc1cc(CNC2CCC3(CC2)OCCO3)c2c(c1)OCO2
InChIInChI=1S/C16H21NO4/c1-2-12(15-14(3-1)18-11-19-15)10-17-13-4-6-16(7-5-13)20-8-9-21-16/h1-3,13,17H,4-11H2
InChIKeyQNIVHMUWTLXHJO-UHFFFAOYSA-N
XLogP2.19
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 60958341) is N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine is c1cc(CNC2CCC3(CC2)OCCO3)c2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is QNIVHMUWTLXHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-12(15-14(3-1)18-11-19-15)10-17-13-4-6-16(7-5-13)20-8-9-21-16/h1-3,13,17H,4-11H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 291.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 60958341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).