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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile
CID 114902117
1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine
CID 83027430
1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,2-diamine
CID 83035182
1-[2-amino-5-[(2,2-diethyloxan-4-yl)amino]phenyl]ethanone
CID 104613073
2-chloro-4-N-(2,2-diethyloxan-4-yl)-5-methylbenzene-1,4-diamine
CID 83028148
6-N-(2,2-diethyloxan-4-yl)pyridine-2,3,6-triamine
CID 83026937
1-N-(2,2-diethyloxan-4-yl)-3,5-difluorobenzene-1,2-diamine
CID 83027186
4-bromo-2-N-(4,4-dimethylcyclohexyl)benzene-1,2-diamine
CID 65342799
4-bromo-2-N-(4-ethylcyclohexyl)benzene-1,2-diamine
CID 65343384
3,6-dichloro-N-(2,2-diethyloxan-4-yl)pyridazin-4-amine
CID 83028580
4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide
CID 83036686
2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile
CID 83027822

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).