N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride

C24H40Cl3N3O2 — CID 70044329

IUPACN-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
SMILESCOc1ccc(CCNCCCCCCNCCc2ccc(N)cc2)cc1OC.Cl.Cl.Cl
InChIInChI=1S/C24H37N3O2.3ClH/c1-28-23-12-9-21(19-24(23)29-2)14-18-27-16-6-4-3-5-15-26-17-13-20-7-10-22(25)11-8-20;;;/h7-12,19,26-27H,3-6,13-18,25H2,1-2H3;3*1H
InChIKeyFTUQQWXXRWMWAC-UHFFFAOYSA-N
MW508.96 g/mol
LogP5.08
Rot. Bonds15

About N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride

N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride (PubChem CID 70044329) has the molecular formula C24H40Cl3N3O2 and a molecular weight of 508.96 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
PubChem CID70044329
Molecular FormulaC24H40Cl3N3O2
Molecular Weight508.96 g/mol
Exact Mass507.22
IUPAC NameN-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
SMILESCOc1ccc(CCNCCCCCCNCCc2ccc(N)cc2)cc1OC.Cl.Cl.Cl
InChIInChI=1S/C24H37N3O2.3ClH/c1-28-23-12-9-21(19-24(23)29-2)14-18-27-16-6-4-3-5-15-26-17-13-20-7-10-22(25)11-8-20;;;/h7-12,19,26-27H,3-6,13-18,25H2,1-2H3;3*1H
InChIKeyFTUQQWXXRWMWAC-UHFFFAOYSA-N
XLogP5.08
TPSA68.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-chlorophenyl)propyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine
CID 44522466
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride
CID 44522461
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropane-1,3-diamine
CID 19926627
N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 19830354
5-[2-(3,4-dimethoxyphenyl)ethylamino]-N'-hydroxypentanimidamide
CID 77025166
4-[2-(octylamino)ethyl]aniline
CID 113337418
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
2-methoxy-5-[3-[2-(4-methoxyphenyl)ethylamino]propyl]aniline
CID 94759885
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60689759
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride (CID 70044329) is N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride is COc1ccc(CCNCCCCCCNCCc2ccc(N)cc2)cc1OC.Cl.Cl.Cl.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride?
The InChIKey is FTUQQWXXRWMWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2.3ClH/c1-28-23-12-9-21(19-24(23)29-2)14-18-27-16-6-4-3-5-15-26-17-13-20-7-10-22(25)11-8-20;;;/h7-12,19,26-27H,3-6,13-18,25H2,1-2H3;3*1H.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride?
N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride has a molecular weight of 508.96 g/mol, XLogP of 5.08, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride is sourced from PubChem (CID 70044329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).