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

C33H47ClN2O3 — CID 44523550

IUPACN'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride
SMILESCOc1cccc(CCc2c(CCNCCCCCCNCCc3ccccc3)ccc(OC)c2OC)c1.Cl
InChIInChI=1S/C33H46N2O3.ClH/c1-36-30-15-11-14-28(26-30)16-18-31-29(17-19-32(37-2)33(31)38-3)21-25-35-23-10-5-4-9-22-34-24-20-27-12-7-6-8-13-27;/h6-8,11-15,17,19,26,34-35H,4-5,9-10,16,18,20-25H2,1-3H3;1H
InChIKeyLIFFDMAZTFIVOT-UHFFFAOYSA-N
MW555.20 g/mol
LogP6.44
Rot. Bonds19

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

N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride (PubChem CID 44523550) has the molecular formula C33H47ClN2O3 and a molecular weight of 555.20 g/mol. Its IUPAC name is N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride
PubChem CID44523550
Molecular FormulaC33H47ClN2O3
Molecular Weight555.20 g/mol
Exact Mass554.33
IUPAC NameN'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride
SMILESCOc1cccc(CCc2c(CCNCCCCCCNCCc3ccccc3)ccc(OC)c2OC)c1.Cl
InChIInChI=1S/C33H46N2O3.ClH/c1-36-30-15-11-14-28(26-30)16-18-31-29(17-19-32(37-2)33(31)38-3)21-25-35-23-10-5-4-9-22-34-24-20-27-12-7-6-8-13-27;/h6-8,11-15,17,19,26,34-35H,4-5,9-10,16,18,20-25H2,1-3H3;1H
InChIKeyLIFFDMAZTFIVOT-UHFFFAOYSA-N
XLogP6.44
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.20
LogP ≤ 56.44
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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Related Compounds

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-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
CID 70045441
N'-[2-[2-[2-(3,5-dimethoxyphenyl)ethyl]-3,4-dimethoxyphenyl]ethyl]-N-(2-phenylethyl)hexanediamide
CID 23043900
N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride
CID 14346571
N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-propylpropan-1-amine
CID 23043997
N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 19830354
4-methoxy-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine
CID 114009157
N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
CID 19838089
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 115215888
N'-[2-(3-methoxyphenyl)ethyl]-N-propylpropane-1,3-diamine
CID 113410220
N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide
CID 57235543

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride?
The IUPAC name of N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride (CID 44523550) is N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride.
What is the SMILES notation for N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride?
The canonical SMILES for N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride is COc1cccc(CCc2c(CCNCCCCCCNCCc3ccccc3)ccc(OC)c2OC)c1.Cl.
What is the InChIKey of N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride?
The InChIKey is LIFFDMAZTFIVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O3.ClH/c1-36-30-15-11-14-28(26-30)16-18-31-29(17-19-32(37-2)33(31)38-3)21-25-35-23-10-5-4-9-22-34-24-20-27-12-7-6-8-13-27;/h6-8,11-15,17,19,26,34-35H,4-5,9-10,16,18,20-25H2,1-3H3;1H.
What are the key properties of N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride?
N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride has a molecular weight of 555.20 g/mol, XLogP of 6.44, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride is sourced from PubChem (CID 44523550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).