2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol

C22H40N2O3 — CID 29242019

IUPAC2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol
SMILESCCCCN(CCCC)CCCNCc1ccc(OCCO)c(OCC)c1
InChIInChI=1S/C22H40N2O3/c1-4-7-13-24(14-8-5-2)15-9-12-23-19-20-10-11-21(27-17-16-25)22(18-20)26-6-3/h10-11,18,23,25H,4-9,12-17,19H2,1-3H3
InChIKeyGIWYRFHBKNBYKJ-UHFFFAOYSA-N
MW380.57 g/mol
LogP3.84
Rot. Bonds17

About 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol

2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol (PubChem CID 29242019) has the molecular formula C22H40N2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol
PubChem CID29242019
Molecular FormulaC22H40N2O3
Molecular Weight380.57 g/mol
Exact Mass380.30
IUPAC Name2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol
SMILESCCCCN(CCCC)CCCNCc1ccc(OCCO)c(OCC)c1
InChIInChI=1S/C22H40N2O3/c1-4-7-13-24(14-8-5-2)15-9-12-23-19-20-10-11-21(27-17-16-25)22(18-20)26-6-3/h10-11,18,23,25H,4-9,12-17,19H2,1-3H3
InChIKeyGIWYRFHBKNBYKJ-UHFFFAOYSA-N
XLogP3.84
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 53.84
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-methoxyphenoxy]ethanol;dihydrochloride
CID 17214902
N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214631
2-[(3-ethoxy-4-pentoxyphenyl)methylamino]ethanol
CID 92921241
2-[2-[(3-ethoxy-4-propoxyphenyl)methylamino]ethoxy]ethanol
CID 29227627
2-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methylamino]ethanol
CID 39291383
N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214531
N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine
CID 17214534
5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211681
2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17291954
N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214443
4-[2-ethoxy-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63056902
N-[(3-ethoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 2104080

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol?
The IUPAC name of 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol (CID 29242019) is 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol.
What is the SMILES notation for 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol?
The canonical SMILES for 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol is CCCCN(CCCC)CCCNCc1ccc(OCCO)c(OCC)c1.
What is the InChIKey of 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol?
The InChIKey is GIWYRFHBKNBYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O3/c1-4-7-13-24(14-8-5-2)15-9-12-23-19-20-10-11-21(27-17-16-25)22(18-20)26-6-3/h10-11,18,23,25H,4-9,12-17,19H2,1-3H3.
What are the key properties of 2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol?
2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol has a molecular weight of 380.57 g/mol, XLogP of 3.84, 17 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-ethoxyphenoxy]ethanol is sourced from PubChem (CID 29242019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).