3-(1,3-benzodioxol-2-yl)hexan-3-amine

C13H19NO2 — CID 140937888

IUPAC3-(1,3-benzodioxol-2-yl)hexan-3-amine
SMILESCCCC(N)(CC)C1Oc2ccccc2O1
InChIInChI=1S/C13H19NO2/c1-3-9-13(14,4-2)12-15-10-7-5-6-8-11(10)16-12/h5-8,12H,3-4,9,14H2,1-2H3
InChIKeyRYFRMNFFWMDRKO-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.69
Rot. Bonds4

About 3-(1,3-benzodioxol-2-yl)hexan-3-amine

3-(1,3-benzodioxol-2-yl)hexan-3-amine (PubChem CID 140937888) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-2-yl)hexan-3-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-2-yl)hexan-3-amine
PubChem CID140937888
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(1,3-benzodioxol-2-yl)hexan-3-amine
SMILESCCCC(N)(CC)C1Oc2ccccc2O1
InChIInChI=1S/C13H19NO2/c1-3-9-13(14,4-2)12-15-10-7-5-6-8-11(10)16-12/h5-8,12H,3-4,9,14H2,1-2H3
InChIKeyRYFRMNFFWMDRKO-UHFFFAOYSA-N
XLogP2.69
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-2-yl)hexan-3-amine?
The IUPAC name of 3-(1,3-benzodioxol-2-yl)hexan-3-amine (CID 140937888) is 3-(1,3-benzodioxol-2-yl)hexan-3-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-2-yl)hexan-3-amine?
The canonical SMILES for 3-(1,3-benzodioxol-2-yl)hexan-3-amine is CCCC(N)(CC)C1Oc2ccccc2O1.
What is the InChIKey of 3-(1,3-benzodioxol-2-yl)hexan-3-amine?
The InChIKey is RYFRMNFFWMDRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-9-13(14,4-2)12-15-10-7-5-6-8-11(10)16-12/h5-8,12H,3-4,9,14H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-2-yl)hexan-3-amine?
3-(1,3-benzodioxol-2-yl)hexan-3-amine has a molecular weight of 221.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-2-yl)hexan-3-amine is sourced from PubChem (CID 140937888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).