(E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine

C13H17NO2 — CID 18327738

IUPAC(E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine
SMILESCNC(C)C/C=C/c1ccc2c(c1)OOC2
InChIInChI=1S/C13H17NO2/c1-10(14-2)4-3-5-11-6-7-12-9-15-16-13(12)8-11/h3,5-8,10,14H,4,9H2,1-2H3/b5-3+
InChIKeyHBQHDUDSMVLNKP-HWKANZROSA-N
MW219.28 g/mol
LogP2.52
Rot. Bonds4

About (E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine

(E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine (PubChem CID 18327738) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine.

Molecular Properties

Compound Name(E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine
PubChem CID18327738
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine
SMILESCNC(C)C/C=C/c1ccc2c(c1)OOC2
InChIInChI=1S/C13H17NO2/c1-10(14-2)4-3-5-11-6-7-12-9-15-16-13(12)8-11/h3,5-8,10,14H,4,9H2,1-2H3/b5-3+
InChIKeyHBQHDUDSMVLNKP-HWKANZROSA-N
XLogP2.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine?
The IUPAC name of (E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine (CID 18327738) is (E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine.
What is the SMILES notation for (E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine?
The canonical SMILES for (E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine is CNC(C)C/C=C/c1ccc2c(c1)OOC2.
What is the InChIKey of (E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine?
The InChIKey is HBQHDUDSMVLNKP-HWKANZROSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(14-2)4-3-5-11-6-7-12-9-15-16-13(12)8-11/h3,5-8,10,14H,4,9H2,1-2H3/b5-3+.
What are the key properties of (E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine?
(E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine has a molecular weight of 219.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine is sourced from PubChem (CID 18327738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).