3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride

C19H32ClNO3 — CID 16682282

IUPAC3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride
SMILESCOCCCNCCC(CCC(C)C)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C19H31NO3.ClH/c1-15(2)5-6-16(9-11-20-10-4-12-21-3)17-7-8-18-19(13-17)23-14-22-18;/h7-8,13,15-16,20H,4-6,9-12,14H2,1-3H3;1H
InChIKeyVBQMIDXYLOPLHD-UHFFFAOYSA-N
MW357.92 g/mol
LogP4.37
Rot. Bonds11

About 3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride

3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride (PubChem CID 16682282) has the molecular formula C19H32ClNO3 and a molecular weight of 357.92 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride
PubChem CID16682282
Molecular FormulaC19H32ClNO3
Molecular Weight357.92 g/mol
Exact Mass357.21
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride
SMILESCOCCCNCCC(CCC(C)C)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C19H31NO3.ClH/c1-15(2)5-6-16(9-11-20-10-4-12-21-3)17-7-8-18-19(13-17)23-14-22-18;/h7-8,13,15-16,20H,4-6,9-12,14H2,1-3H3;1H
InChIKeyVBQMIDXYLOPLHD-UHFFFAOYSA-N
XLogP4.37
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.92
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride (CID 16682282) is 3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride is COCCCNCCC(CCC(C)C)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride?
The InChIKey is VBQMIDXYLOPLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3.ClH/c1-15(2)5-6-16(9-11-20-10-4-12-21-3)17-7-8-18-19(13-17)23-14-22-18;/h7-8,13,15-16,20H,4-6,9-12,14H2,1-3H3;1H.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride?
3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride has a molecular weight of 357.92 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-6-methylheptan-1-amine;hydrochloride is sourced from PubChem (CID 16682282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).