3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine

C15H24INO2 — CID 135225414

IUPAC3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine
SMILESCN(CCCI)CCCC1=CCC2OCCOC2=C1
InChIInChI=1S/C15H24INO2/c1-17(9-3-7-16)8-2-4-13-5-6-14-15(12-13)19-11-10-18-14/h5,12,14H,2-4,6-11H2,1H3
InChIKeyMQKRDNCMEMVNPT-UHFFFAOYSA-N
MW377.27 g/mol
LogP3.15
Rot. Bonds7

About 3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine

3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine (PubChem CID 135225414) has the molecular formula C15H24INO2 and a molecular weight of 377.27 g/mol. Its IUPAC name is 3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine
PubChem CID135225414
Molecular FormulaC15H24INO2
Molecular Weight377.27 g/mol
Exact Mass377.09
IUPAC Name3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine
SMILESCN(CCCI)CCCC1=CCC2OCCOC2=C1
InChIInChI=1S/C15H24INO2/c1-17(9-3-7-16)8-2-4-13-5-6-14-15(12-13)19-11-10-18-14/h5,12,14H,2-4,6-11H2,1H3
InChIKeyMQKRDNCMEMVNPT-UHFFFAOYSA-N
XLogP3.15
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine?
The IUPAC name of 3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine (CID 135225414) is 3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine is CN(CCCI)CCCC1=CCC2OCCOC2=C1.
What is the InChIKey of 3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine?
The InChIKey is MQKRDNCMEMVNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24INO2/c1-17(9-3-7-16)8-2-4-13-5-6-14-15(12-13)19-11-10-18-14/h5,12,14H,2-4,6-11H2,1H3.
What are the key properties of 3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine?
3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine has a molecular weight of 377.27 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-(3-iodopropyl)-N-methylpropan-1-amine is sourced from PubChem (CID 135225414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).