(E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine

C13H17NO2 — CID 117312664

IUPAC(E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
SMILESCc1cc2c(cc1/C=C/CN)OC(C)(C)O2
InChIInChI=1S/C13H17NO2/c1-9-7-11-12(16-13(2,3)15-11)8-10(9)5-4-6-14/h4-5,7-8H,6,14H2,1-3H3/b5-4+
InChIKeyLIKSJMVHYPSCJQ-SNAWJCMRSA-N
MW219.28 g/mol
LogP2.47
Rot. Bonds2

About (E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine

(E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine (PubChem CID 117312664) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
PubChem CID117312664
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
SMILESCc1cc2c(cc1/C=C/CN)OC(C)(C)O2
InChIInChI=1S/C13H17NO2/c1-9-7-11-12(16-13(2,3)15-11)8-10(9)5-4-6-14/h4-5,7-8H,6,14H2,1-3H3/b5-4+
InChIKeyLIKSJMVHYPSCJQ-SNAWJCMRSA-N
XLogP2.47
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine (CID 117312664) is (E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine is Cc1cc2c(cc1/C=C/CN)OC(C)(C)O2.
What is the InChIKey of (E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The InChIKey is LIKSJMVHYPSCJQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-7-11-12(16-13(2,3)15-11)8-10(9)5-4-6-14/h4-5,7-8H,6,14H2,1-3H3/b5-4+.
What are the key properties of (E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
(E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine has a molecular weight of 219.28 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine is sourced from PubChem (CID 117312664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).