N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride

C29H48Cl2N2O4 — CID 14346571

IUPACN,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride
SMILESCCc1c(CCNCCCCCNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl.Cl
InChIInChI=1S/C29H46N2O4.2ClH/c1-7-24-22(12-14-26(32-3)28(24)34-5)16-20-30-18-10-9-11-19-31-21-17-23-13-15-27(33-4)29(35-6)25(23)8-2;;/h12-15,30-31H,7-11,16-21H2,1-6H3;2*1H
InChIKeyGVHIPSVYGHJLLB-UHFFFAOYSA-N
MW559.62 g/mol
LogP5.82
Rot. Bonds18

About N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride

N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride (PubChem CID 14346571) has the molecular formula C29H48Cl2N2O4 and a molecular weight of 559.62 g/mol. Its IUPAC name is N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride.

Molecular Properties

Compound NameN,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride
PubChem CID14346571
Molecular FormulaC29H48Cl2N2O4
Molecular Weight559.62 g/mol
Exact Mass558.30
IUPAC NameN,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride
SMILESCCc1c(CCNCCCCCNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl.Cl
InChIInChI=1S/C29H46N2O4.2ClH/c1-7-24-22(12-14-26(32-3)28(24)34-5)16-20-30-18-10-9-11-19-31-21-17-23-13-15-27(33-4)29(35-6)25(23)8-2;;/h12-15,30-31H,7-11,16-21H2,1-6H3;2*1H
InChIKeyGVHIPSVYGHJLLB-UHFFFAOYSA-N
XLogP5.82
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 19830354
(E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride
CID 14346577
N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
CID 70045441
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-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride
CID 44523550
4-(2-ethyl-3,4-dimethoxyphenyl)butan-1-amine
CID 117347670
2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile
CID 14346520
3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide
CID 19830361
N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine
CID 103523799
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine
CID 66537434
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride?
The IUPAC name of N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride (CID 14346571) is N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride.
What is the SMILES notation for N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride?
The canonical SMILES for N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride is CCc1c(CCNCCCCCNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl.Cl.
What is the InChIKey of N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride?
The InChIKey is GVHIPSVYGHJLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O4.2ClH/c1-7-24-22(12-14-26(32-3)28(24)34-5)16-20-30-18-10-9-11-19-31-21-17-23-13-15-27(33-4)29(35-6)25(23)8-2;;/h12-15,30-31H,7-11,16-21H2,1-6H3;2*1H.
What are the key properties of N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride?
N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride has a molecular weight of 559.62 g/mol, XLogP of 5.82, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride is sourced from PubChem (CID 14346571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).