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

C27H43ClN2O3 — CID 44523487

IUPACN'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride
SMILESCCc1c(CCNCCCCCCNCCc2ccc(OC)cc2)ccc(OC)c1OC.Cl
InChIInChI=1S/C27H42N2O3.ClH/c1-5-25-23(12-15-26(31-3)27(25)32-4)17-21-29-19-9-7-6-8-18-28-20-16-22-10-13-24(30-2)14-11-22;/h10-15,28-29H,5-9,16-21H2,1-4H3;1H
InChIKeyXOKDNSJZLROWRH-UHFFFAOYSA-N
MW479.11 g/mol
LogP5.22
Rot. Bonds17

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

N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride (PubChem CID 44523487) has the molecular formula C27H43ClN2O3 and a molecular weight of 479.11 g/mol. Its IUPAC name is N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride
PubChem CID44523487
Molecular FormulaC27H43ClN2O3
Molecular Weight479.11 g/mol
Exact Mass478.30
IUPAC NameN'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride
SMILESCCc1c(CCNCCCCCCNCCc2ccc(OC)cc2)ccc(OC)c1OC.Cl
InChIInChI=1S/C27H42N2O3.ClH/c1-5-25-23(12-15-26(31-3)27(25)32-4)17-21-29-19-9-7-6-8-18-28-20-16-22-10-13-24(30-2)14-11-22;/h10-15,28-29H,5-9,16-21H2,1-4H3;1H
InChIKeyXOKDNSJZLROWRH-UHFFFAOYSA-N
XLogP5.22
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.11
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride?
The IUPAC name of N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride (CID 44523487) is N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride.
What is the SMILES notation for N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride?
The canonical SMILES for N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride is CCc1c(CCNCCCCCCNCCc2ccc(OC)cc2)ccc(OC)c1OC.Cl.
What is the InChIKey of N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride?
The InChIKey is XOKDNSJZLROWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O3.ClH/c1-5-25-23(12-15-26(31-3)27(25)32-4)17-21-29-19-9-7-6-8-18-28-20-16-22-10-13-24(30-2)14-11-22;/h10-15,28-29H,5-9,16-21H2,1-4H3;1H.
What are the key properties of N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride?
N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride has a molecular weight of 479.11 g/mol, XLogP of 5.22, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride is sourced from PubChem (CID 44523487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).