1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine

C13H19NO2 — CID 117316672

IUPAC1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine
SMILESCC(N)c1cccc(C2COC(C)(C)O2)c1
InChIInChI=1S/C13H19NO2/c1-9(14)10-5-4-6-11(7-10)12-8-15-13(2,3)16-12/h4-7,9,12H,8,14H2,1-3H3
InChIKeyNMBTUJBCLNQBRV-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.53
Rot. Bonds2

About 1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine

1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine (PubChem CID 117316672) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine
PubChem CID117316672
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine
SMILESCC(N)c1cccc(C2COC(C)(C)O2)c1
InChIInChI=1S/C13H19NO2/c1-9(14)10-5-4-6-11(7-10)12-8-15-13(2,3)16-12/h4-7,9,12H,8,14H2,1-3H3
InChIKeyNMBTUJBCLNQBRV-UHFFFAOYSA-N
XLogP2.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine?
The IUPAC name of 1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine (CID 117316672) is 1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine?
The canonical SMILES for 1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine is CC(N)c1cccc(C2COC(C)(C)O2)c1.
What is the InChIKey of 1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine?
The InChIKey is NMBTUJBCLNQBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(14)10-5-4-6-11(7-10)12-8-15-13(2,3)16-12/h4-7,9,12H,8,14H2,1-3H3.
What are the key properties of 1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine?
1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine has a molecular weight of 221.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine is sourced from PubChem (CID 117316672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).