2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol

C14H20BrNO4 — CID 53387319

IUPAC2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol
SMILESOCCOCC(Nc1ccc(Br)cc1)C1COCCO1
InChIInChI=1S/C14H20BrNO4/c15-11-1-3-12(4-2-11)16-13(9-18-6-5-17)14-10-19-7-8-20-14/h1-4,13-14,16-17H,5-10H2
InChIKeyDNSHTLKYRFFUFY-UHFFFAOYSA-N
MW346.22 g/mol
LogP1.65
Rot. Bonds7

About 2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol

2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol (PubChem CID 53387319) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol
PubChem CID53387319
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Name2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol
SMILESOCCOCC(Nc1ccc(Br)cc1)C1COCCO1
InChIInChI=1S/C14H20BrNO4/c15-11-1-3-12(4-2-11)16-13(9-18-6-5-17)14-10-19-7-8-20-14/h1-4,13-14,16-17H,5-10H2
InChIKeyDNSHTLKYRFFUFY-UHFFFAOYSA-N
XLogP1.65
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol?
The IUPAC name of 2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol (CID 53387319) is 2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol.
What is the SMILES notation for 2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol?
The canonical SMILES for 2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol is OCCOCC(Nc1ccc(Br)cc1)C1COCCO1.
What is the InChIKey of 2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol?
The InChIKey is DNSHTLKYRFFUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c15-11-1-3-12(4-2-11)16-13(9-18-6-5-17)14-10-19-7-8-20-14/h1-4,13-14,16-17H,5-10H2.
What are the key properties of 2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol?
2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol has a molecular weight of 346.22 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromoanilino)-2-(1,4-dioxan-2-yl)ethoxy]ethanol is sourced from PubChem (CID 53387319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).