2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine

C14H15NO4 — CID 162515752

IUPAC2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine
SMILESNCCc1ccc(C2OC=CO2)c(C2OC=CO2)c1
InChIInChI=1S/C14H15NO4/c15-4-3-10-1-2-11(13-16-5-6-17-13)12(9-10)14-18-7-8-19-14/h1-2,5-9,13-14H,3-4,15H2
InChIKeyVUIPKESAGBVCGX-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.22
Rot. Bonds4

About 2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine

2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine (PubChem CID 162515752) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine
PubChem CID162515752
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine
SMILESNCCc1ccc(C2OC=CO2)c(C2OC=CO2)c1
InChIInChI=1S/C14H15NO4/c15-4-3-10-1-2-11(13-16-5-6-17-13)12(9-10)14-18-7-8-19-14/h1-2,5-9,13-14H,3-4,15H2
InChIKeyVUIPKESAGBVCGX-UHFFFAOYSA-N
XLogP2.22
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine?
The IUPAC name of 2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine (CID 162515752) is 2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine?
The canonical SMILES for 2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine is NCCc1ccc(C2OC=CO2)c(C2OC=CO2)c1.
What is the InChIKey of 2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine?
The InChIKey is VUIPKESAGBVCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c15-4-3-10-1-2-11(13-16-5-6-17-13)12(9-10)14-18-7-8-19-14/h1-2,5-9,13-14H,3-4,15H2.
What are the key properties of 2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine?
2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine has a molecular weight of 261.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(1,3-dioxol-2-yl)phenyl]ethanamine is sourced from PubChem (CID 162515752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).