N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride

C31H44Cl2N2O2 — CID 70045441

IUPACN'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
SMILESCOc1ccc(CCNCCCCCCNCCc2ccccc2)c(Cc2ccccc2)c1OC.Cl.Cl
InChIInChI=1S/C31H42N2O2.2ClH/c1-34-30-18-17-28(29(31(30)35-2)25-27-15-9-6-10-16-27)20-24-33-22-12-4-3-11-21-32-23-19-26-13-7-5-8-14-26;;/h5-10,13-18,32-33H,3-4,11-12,19-25H2,1-2H3;2*1H
InChIKeyVRYQGXYAFVJQNA-UHFFFAOYSA-N
MW547.61 g/mol
LogP6.66
Rot. Bonds17

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

N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride (PubChem CID 70045441) has the molecular formula C31H44Cl2N2O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
PubChem CID70045441
Molecular FormulaC31H44Cl2N2O2
Molecular Weight547.61 g/mol
Exact Mass546.28
IUPAC NameN'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
SMILESCOc1ccc(CCNCCCCCCNCCc2ccccc2)c(Cc2ccccc2)c1OC.Cl.Cl
InChIInChI=1S/C31H42N2O2.2ClH/c1-34-30-18-17-28(29(31(30)35-2)25-27-15-9-6-10-16-27)20-24-33-22-12-4-3-11-21-32-23-19-26-13-7-5-8-14-26;;/h5-10,13-18,32-33H,3-4,11-12,19-25H2,1-2H3;2*1H
InChIKeyVRYQGXYAFVJQNA-UHFFFAOYSA-N
XLogP6.66
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 56.66
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-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride
CID 44523550
N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride
CID 14346571
N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 19830354
N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine
CID 23044051
N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
CID 19838089
N-[2-(2-methoxyphenyl)ethyl]-5-phenylpentan-1-amine
CID 18790238
N-[2-(2-methoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 106261219
N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride
CID 14346563
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511
(E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride
CID 14346577
N-(2-phenylethyl)undecan-1-amine
CID 141108004

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride?
The IUPAC name of N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride (CID 70045441) is N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride.
What is the SMILES notation for N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride?
The canonical SMILES for N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride is COc1ccc(CCNCCCCCCNCCc2ccccc2)c(Cc2ccccc2)c1OC.Cl.Cl.
What is the InChIKey of N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride?
The InChIKey is VRYQGXYAFVJQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O2.2ClH/c1-34-30-18-17-28(29(31(30)35-2)25-27-15-9-6-10-16-27)20-24-33-22-12-4-3-11-21-32-23-19-26-13-7-5-8-14-26;;/h5-10,13-18,32-33H,3-4,11-12,19-25H2,1-2H3;2*1H.
What are the key properties of N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride?
N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride has a molecular weight of 547.61 g/mol, XLogP of 6.66, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride is sourced from PubChem (CID 70045441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).