4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine

C11H15BrN2O2 — CID 61024350

IUPAC4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCC1COCCO1
InChIInChI=1S/C11H15BrN2O2/c12-8-1-2-11(10(13)5-8)14-6-9-7-15-3-4-16-9/h1-2,5,9,14H,3-4,6-7,13H2
InChIKeyWKZFTMHZORSESR-UHFFFAOYSA-N
MW287.16 g/mol
LogP1.86
Rot. Bonds3

About 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine

4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine (PubChem CID 61024350) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine
PubChem CID61024350
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCC1COCCO1
InChIInChI=1S/C11H15BrN2O2/c12-8-1-2-11(10(13)5-8)14-6-9-7-15-3-4-16-9/h1-2,5,9,14H,3-4,6-7,13H2
InChIKeyWKZFTMHZORSESR-UHFFFAOYSA-N
XLogP1.86
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine (CID 61024350) is 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine is Nc1cc(Br)ccc1NCC1COCCO1.
What is the InChIKey of 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is WKZFTMHZORSESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c12-8-1-2-11(10(13)5-8)14-6-9-7-15-3-4-16-9/h1-2,5,9,14H,3-4,6-7,13H2.
What are the key properties of 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine?
4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 287.16 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 61024350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).