N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride

C25H40Cl2N2O2 — CID 19838089

IUPACN'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
SMILESCOc1cc(CCNCCCCCCNCCc2ccccc2)cc(C)c1OC.Cl.Cl
InChIInChI=1S/C25H38N2O2.2ClH/c1-21-19-23(20-24(28-2)25(21)29-3)14-18-27-16-10-5-4-9-15-26-17-13-22-11-7-6-8-12-22;;/h6-8,11-12,19-20,26-27H,4-5,9-10,13-18H2,1-3H3;2*1H
InChIKeyGFGVVWZVEJNTKV-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.38
Rot. Bonds15

About N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride

N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride (PubChem CID 19838089) has the molecular formula C25H40Cl2N2O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
PubChem CID19838089
Molecular FormulaC25H40Cl2N2O2
Molecular Weight471.51 g/mol
Exact Mass470.25
IUPAC NameN'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
SMILESCOc1cc(CCNCCCCCCNCCc2ccccc2)cc(C)c1OC.Cl.Cl
InChIInChI=1S/C25H38N2O2.2ClH/c1-21-19-23(20-24(28-2)25(21)29-3)14-18-27-16-10-5-4-9-15-26-17-13-22-11-7-6-8-12-22;;/h6-8,11-12,19-20,26-27H,4-5,9-10,13-18H2,1-3H3;2*1H
InChIKeyGFGVVWZVEJNTKV-UHFFFAOYSA-N
XLogP5.38
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.38
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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Related Compounds

N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
CID 70045441
4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-1-ol
CID 115217828
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511
N-[2-(2-methoxyphenyl)ethyl]-5-phenylpentan-1-amine
CID 18790238
N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride
CID 44523550
5-(4-methoxy-3,5-dimethylphenyl)-N-propylpentan-1-amine
CID 83067861
N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 45047916
2,3-dimethoxy-5-(5-phenylpentyl)aniline
CID 71371223
N-[2-(2-methoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 106261219
N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 70044329
1-(3-phenylpropyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217114

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride?
The IUPAC name of N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride (CID 19838089) is N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride.
What is the SMILES notation for N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride?
The canonical SMILES for N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride is COc1cc(CCNCCCCCCNCCc2ccccc2)cc(C)c1OC.Cl.Cl.
What is the InChIKey of N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride?
The InChIKey is GFGVVWZVEJNTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2.2ClH/c1-21-19-23(20-24(28-2)25(21)29-3)14-18-27-16-10-5-4-9-15-26-17-13-22-11-7-6-8-12-22;;/h6-8,11-12,19-20,26-27H,4-5,9-10,13-18H2,1-3H3;2*1H.
What are the key properties of N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride?
N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride has a molecular weight of 471.51 g/mol, XLogP of 5.38, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride is sourced from PubChem (CID 19838089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).