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3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine

C14H21NO2 — CID 117342903

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
SMILESCc1cc(C(C)CCN)c2c(c1C)OCCO2
InChIInChI=1S/C14H21NO2/c1-9(4-5-15)12-8-10(2)11(3)13-14(12)17-7-6-16-13/h8-9H,4-7,15H2,1-3H3
InChIKeyHYWPZRLWCHOUTK-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.53
Rot. Bonds3

About 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine

3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine (PubChem CID 117342903) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine.

Molecular Properties

Compound Name3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
PubChem CID117342903
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
SMILESCc1cc(C(C)CCN)c2c(c1C)OCCO2
InChIInChI=1S/C14H21NO2/c1-9(4-5-15)12-8-10(2)11(3)13-14(12)17-7-6-16-13/h8-9H,4-7,15H2,1-3H3
InChIKeyHYWPZRLWCHOUTK-UHFFFAOYSA-N
XLogP2.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine?
The IUPAC name of 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine (CID 117342903) is 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine.
What is the SMILES notation for 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine?
The canonical SMILES for 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine is Cc1cc(C(C)CCN)c2c(c1C)OCCO2.
What is the InChIKey of 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine?
The InChIKey is HYWPZRLWCHOUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9(4-5-15)12-8-10(2)11(3)13-14(12)17-7-6-16-13/h8-9H,4-7,15H2,1-3H3.
What are the key properties of 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine?
3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine is sourced from PubChem (CID 117342903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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