4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline

C11H14BrNO2 — CID 78997204

IUPAC4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline
SMILESBrc1ccc(NCC2CCOCO2)cc1
InChIInChI=1S/C11H14BrNO2/c12-9-1-3-10(4-2-9)13-7-11-5-6-14-8-15-11/h1-4,11,13H,5-8H2
InChIKeyAHTVSRTUPLIHIH-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.62
Rot. Bonds3

About 4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline

4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline (PubChem CID 78997204) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline
PubChem CID78997204
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline
SMILESBrc1ccc(NCC2CCOCO2)cc1
InChIInChI=1S/C11H14BrNO2/c12-9-1-3-10(4-2-9)13-7-11-5-6-14-8-15-11/h1-4,11,13H,5-8H2
InChIKeyAHTVSRTUPLIHIH-UHFFFAOYSA-N
XLogP2.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline?
The IUPAC name of 4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline (CID 78997204) is 4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline?
The canonical SMILES for 4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline is Brc1ccc(NCC2CCOCO2)cc1.
What is the InChIKey of 4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline?
The InChIKey is AHTVSRTUPLIHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c12-9-1-3-10(4-2-9)13-7-11-5-6-14-8-15-11/h1-4,11,13H,5-8H2.
What are the key properties of 4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline?
4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline has a molecular weight of 272.14 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline is sourced from PubChem (CID 78997204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).