2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine

C12H17NO3 — CID 117319989

IUPAC2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine
SMILESCOCc1cc2c(cc1C(C)(C)N)OCO2
InChIInChI=1S/C12H17NO3/c1-12(2,13)9-5-11-10(15-7-16-11)4-8(9)6-14-3/h4-5H,6-7,13H2,1-3H3
InChIKeyNZXSCPHTSUZVSY-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.76
Rot. Bonds3

About 2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine

2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine (PubChem CID 117319989) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine.

Molecular Properties

Compound Name2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine
PubChem CID117319989
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine
SMILESCOCc1cc2c(cc1C(C)(C)N)OCO2
InChIInChI=1S/C12H17NO3/c1-12(2,13)9-5-11-10(15-7-16-11)4-8(9)6-14-3/h4-5H,6-7,13H2,1-3H3
InChIKeyNZXSCPHTSUZVSY-UHFFFAOYSA-N
XLogP1.76
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine?
The IUPAC name of 2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine (CID 117319989) is 2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine.
What is the SMILES notation for 2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine?
The canonical SMILES for 2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine is COCc1cc2c(cc1C(C)(C)N)OCO2.
What is the InChIKey of 2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine?
The InChIKey is NZXSCPHTSUZVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,13)9-5-11-10(15-7-16-11)4-8(9)6-14-3/h4-5H,6-7,13H2,1-3H3.
What are the key properties of 2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine?
2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine has a molecular weight of 223.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-amine is sourced from PubChem (CID 117319989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).