2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol

C17H27NO4 — CID 4712392

IUPAC2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol
SMILESC=CCC(NCCOCCO)c1ccc(OCC)c(OC)c1
InChIInChI=1S/C17H27NO4/c1-4-6-15(18-9-11-21-12-10-19)14-7-8-16(22-5-2)17(13-14)20-3/h4,7-8,13,15,18-19H,1,5-6,9-12H2,2-3H3
InChIKeyKTDCHSKPPDFFME-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.31
Rot. Bonds12

About 2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol

2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol (PubChem CID 4712392) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol
PubChem CID4712392
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol
SMILESC=CCC(NCCOCCO)c1ccc(OCC)c(OC)c1
InChIInChI=1S/C17H27NO4/c1-4-6-15(18-9-11-21-12-10-19)14-7-8-16(22-5-2)17(13-14)20-3/h4,7-8,13,15,18-19H,1,5-6,9-12H2,2-3H3
InChIKeyKTDCHSKPPDFFME-UHFFFAOYSA-N
XLogP2.31
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine
CID 116660997
1-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)propan-1-amine
CID 43200660
1-(3,4-dimethoxyphenyl)-N-prop-2-enylpropan-1-amine
CID 43200540
1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]propan-1-one
CID 82100927
2-[1-(3-methoxynaphthalen-2-yl)but-3-enylamino]ethanol
CID 10635838
2-amino-2-(4-ethoxy-3-methoxyphenyl)ethanol
CID 77128086
(1R)-1-(4-ethoxy-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 171212219
(4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171231868
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
1-(3,4-dimethoxyphenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 114474092
2-(3,4-dimethoxyphenyl)-2-(ethylamino)ethanol
CID 61048531
4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol
CID 104925237

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol (CID 4712392) is 2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol is C=CCC(NCCOCCO)c1ccc(OCC)c(OC)c1.
What is the InChIKey of 2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol?
The InChIKey is KTDCHSKPPDFFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-4-6-15(18-9-11-21-12-10-19)14-7-8-16(22-5-2)17(13-14)20-3/h4,7-8,13,15,18-19H,1,5-6,9-12H2,2-3H3.
What are the key properties of 2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol?
2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol has a molecular weight of 309.41 g/mol, XLogP of 2.31, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol is sourced from PubChem (CID 4712392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).