N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride

C23H32Cl2N2O2 — CID 44523478

IUPACN'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride
SMILESCl.Clc1ccc(CCNCCCCCCNCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H31ClN2O2.ClH/c24-21-8-5-19(6-9-21)11-15-25-13-3-1-2-4-14-26-16-12-20-7-10-22-23(17-20)28-18-27-22;/h5-10,17,25-26H,1-4,11-16,18H2;1H
InChIKeyBHVZCRGBYOQHSH-UHFFFAOYSA-N
MW439.43 g/mol
LogP5.02
Rot. Bonds13

About N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride

N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride (PubChem CID 44523478) has the molecular formula C23H32Cl2N2O2 and a molecular weight of 439.43 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride
PubChem CID44523478
Molecular FormulaC23H32Cl2N2O2
Molecular Weight439.43 g/mol
Exact Mass438.18
IUPAC NameN'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride
SMILESCl.Clc1ccc(CCNCCCCCCNCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H31ClN2O2.ClH/c24-21-8-5-19(6-9-21)11-15-25-13-3-1-2-4-14-26-16-12-20-7-10-22-23(17-20)28-18-27-22;/h5-10,17,25-26H,1-4,11-16,18H2;1H
InChIKeyBHVZCRGBYOQHSH-UHFFFAOYSA-N
XLogP5.02
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.02
H-Bond Donors ≤ 52
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 N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride (CID 44523478) is N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride is Cl.Clc1ccc(CCNCCCCCCNCCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride?
The InChIKey is BHVZCRGBYOQHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2.ClH/c24-21-8-5-19(6-9-21)11-15-25-13-3-1-2-4-14-26-16-12-20-7-10-22-23(17-20)28-18-27-22;/h5-10,17,25-26H,1-4,11-16,18H2;1H.
What are the key properties of N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride?
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride has a molecular weight of 439.43 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride is sourced from PubChem (CID 44523478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).