3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride

C21H29ClN2O2 — CID 24747844

IUPAC3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride
SMILESCC(C)CCC(CCNCc1ccccn1)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C21H28N2O2.ClH/c1-16(2)6-7-17(10-12-22-14-19-5-3-4-11-23-19)18-8-9-20-21(13-18)25-15-24-20;/h3-5,8-9,11,13,16-17,22H,6-7,10,12,14-15H2,1-2H3;1H
InChIKeyOAXNYYARESMYIV-UHFFFAOYSA-N
MW376.93 g/mol
LogP4.93
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride

3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride (PubChem CID 24747844) has the molecular formula C21H29ClN2O2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride
PubChem CID24747844
Molecular FormulaC21H29ClN2O2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride
SMILESCC(C)CCC(CCNCc1ccccn1)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C21H28N2O2.ClH/c1-16(2)6-7-17(10-12-22-14-19-5-3-4-11-23-19)18-8-9-20-21(13-18)25-15-24-20;/h3-5,8-9,11,13,16-17,22H,6-7,10,12,14-15H2,1-2H3;1H
InChIKeyOAXNYYARESMYIV-UHFFFAOYSA-N
XLogP4.93
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 54.93
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)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride (CID 24747844) is 3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride is CC(C)CCC(CCNCc1ccccn1)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride?
The InChIKey is OAXNYYARESMYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.ClH/c1-16(2)6-7-17(10-12-22-14-19-5-3-4-11-23-19)18-8-9-20-21(13-18)25-15-24-20;/h3-5,8-9,11,13,16-17,22H,6-7,10,12,14-15H2,1-2H3;1H.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride?
3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride has a molecular weight of 376.93 g/mol, XLogP of 4.93, 9 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)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine;hydrochloride is sourced from PubChem (CID 24747844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).