4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine

C15H23BrN2O — CID 83027025

IUPAC4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine
SMILESCCC1(CC)CC(Nc2cc(Br)ccc2N)CCO1
InChIInChI=1S/C15H23BrN2O/c1-3-15(4-2)10-12(7-8-19-15)18-14-9-11(16)5-6-13(14)17/h5-6,9,12,18H,3-4,7-8,10,17H2,1-2H3
InChIKeyHMPVFLKERPOMGL-UHFFFAOYSA-N
MW327.27 g/mol
LogP4.18
Rot. Bonds4

About 4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine

4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine (PubChem CID 83027025) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine
PubChem CID83027025
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine
SMILESCCC1(CC)CC(Nc2cc(Br)ccc2N)CCO1
InChIInChI=1S/C15H23BrN2O/c1-3-15(4-2)10-12(7-8-19-15)18-14-9-11(16)5-6-13(14)17/h5-6,9,12,18H,3-4,7-8,10,17H2,1-2H3
InChIKeyHMPVFLKERPOMGL-UHFFFAOYSA-N
XLogP4.18
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine (CID 83027025) is 4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine is CCC1(CC)CC(Nc2cc(Br)ccc2N)CCO1.
What is the InChIKey of 4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine?
The InChIKey is HMPVFLKERPOMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-3-15(4-2)10-12(7-8-19-15)18-14-9-11(16)5-6-13(14)17/h5-6,9,12,18H,3-4,7-8,10,17H2,1-2H3.
What are the key properties of 4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine?
4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine has a molecular weight of 327.27 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 83027025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).