3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine

C13H19NO2 — CID 115062918

IUPAC3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine
SMILESCc1ccc2c(c1)COC(C)(CCCN)O2
InChIInChI=1S/C13H19NO2/c1-10-4-5-12-11(8-10)9-15-13(2,16-12)6-3-7-14/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyCRUNQWHVBULSPD-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.36
Rot. Bonds3

About 3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine

3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine (PubChem CID 115062918) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine
PubChem CID115062918
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine
SMILESCc1ccc2c(c1)COC(C)(CCCN)O2
InChIInChI=1S/C13H19NO2/c1-10-4-5-12-11(8-10)9-15-13(2,16-12)6-3-7-14/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyCRUNQWHVBULSPD-UHFFFAOYSA-N
XLogP2.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine?
The IUPAC name of 3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine (CID 115062918) is 3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine.
What is the SMILES notation for 3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine?
The canonical SMILES for 3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine is Cc1ccc2c(c1)COC(C)(CCCN)O2.
What is the InChIKey of 3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine?
The InChIKey is CRUNQWHVBULSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10-4-5-12-11(8-10)9-15-13(2,16-12)6-3-7-14/h4-5,8H,3,6-7,9,14H2,1-2H3.
What are the key properties of 3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine?
3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine has a molecular weight of 221.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine is sourced from PubChem (CID 115062918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).