N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine

C20H36N2O2 — CID 54849213

IUPACN',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine
SMILESCCCCCCOc1ccc(CNCCN(CC)CC)cc1OC
InChIInChI=1S/C20H36N2O2/c1-5-8-9-10-15-24-19-12-11-18(16-20(19)23-4)17-21-13-14-22(6-2)7-3/h11-12,16,21H,5-10,13-15,17H2,1-4H3
InChIKeyXDYIHJPEZLOPDG-UHFFFAOYSA-N
MW336.52 g/mol
LogP4.09
Rot. Bonds14

About N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine

N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine (PubChem CID 54849213) has the molecular formula C20H36N2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine
PubChem CID54849213
Molecular FormulaC20H36N2O2
Molecular Weight336.52 g/mol
Exact Mass336.28
IUPAC NameN',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine
SMILESCCCCCCOc1ccc(CNCCN(CC)CC)cc1OC
InChIInChI=1S/C20H36N2O2/c1-5-8-9-10-15-24-19-12-11-18(16-20(19)23-4)17-21-13-14-22(6-2)7-3/h11-12,16,21H,5-10,13-15,17H2,1-4H3
InChIKeyXDYIHJPEZLOPDG-UHFFFAOYSA-N
XLogP4.09
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
3-methoxy-N-[(3-methoxy-4-pentoxyphenyl)methyl]propan-1-amine
CID 54849470
N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17295740
N',N'-diethyl-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 17294352
2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride
CID 17214902
3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10287343
N-[(3-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 82364755
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
N',N'-diethyl-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4719869

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine (CID 54849213) is N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine is CCCCCCOc1ccc(CNCCN(CC)CC)cc1OC.
What is the InChIKey of N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine?
The InChIKey is XDYIHJPEZLOPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O2/c1-5-8-9-10-15-24-19-12-11-18(16-20(19)23-4)17-21-13-14-22(6-2)7-3/h11-12,16,21H,5-10,13-15,17H2,1-4H3.
What are the key properties of N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine?
N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine has a molecular weight of 336.52 g/mol, XLogP of 4.09, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 54849213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).