2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride

C21H40Cl2N2O3 — CID 17214902

IUPAC2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1ccc(OCCO)c(OC)c1.Cl.Cl
InChIInChI=1S/C21H38N2O3.2ClH/c1-4-6-12-23(13-7-5-2)14-8-11-22-18-19-9-10-20(26-16-15-24)21(17-19)25-3;;/h9-10,17,22,24H,4-8,11-16,18H2,1-3H3;2*1H
InChIKeyRFNQMANGEBPKMY-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.29
Rot. Bonds16

About 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride

2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride (PubChem CID 17214902) has the molecular formula C21H40Cl2N2O3 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride
PubChem CID17214902
Molecular FormulaC21H40Cl2N2O3
Molecular Weight439.47 g/mol
Exact Mass438.24
IUPAC Name2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1ccc(OCCO)c(OC)c1.Cl.Cl
InChIInChI=1S/C21H38N2O3.2ClH/c1-4-6-12-23(13-7-5-2)14-8-11-22-18-19-9-10-20(26-16-15-24)21(17-19)25-3;;/h9-10,17,22,24H,4-8,11-16,18H2,1-3H3;2*1H
InChIKeyRFNQMANGEBPKMY-UHFFFAOYSA-N
XLogP4.29
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.29
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

2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol
CID 29242019
N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214443
2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride
CID 17207962
N',N'-dibutyl-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214703
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
2-[(3-methoxy-4-propoxyphenyl)methylamino]ethanol
CID 29225754
N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214711
N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54849213
N-[(3-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 82364755
3-methoxy-N-[(3-methoxy-4-pentoxyphenyl)methyl]propan-1-amine
CID 54849470
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride?
The IUPAC name of 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride (CID 17214902) is 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride.
What is the SMILES notation for 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride?
The canonical SMILES for 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride is CCCCN(CCCC)CCCNCc1ccc(OCCO)c(OC)c1.Cl.Cl.
What is the InChIKey of 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride?
The InChIKey is RFNQMANGEBPKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O3.2ClH/c1-4-6-12-23(13-7-5-2)14-8-11-22-18-19-9-10-20(26-16-15-24)21(17-19)25-3;;/h9-10,17,22,24H,4-8,11-16,18H2,1-3H3;2*1H.
What are the key properties of 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride?
2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride has a molecular weight of 439.47 g/mol, XLogP of 4.29, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride is sourced from PubChem (CID 17214902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).