4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine

C12H18BrN3O — CID 67062438

IUPAC4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine
SMILESNc1ccc(CC(Br)N2CCOCC2)cc1N
InChIInChI=1S/C12H18BrN3O/c13-12(16-3-5-17-6-4-16)8-9-1-2-10(14)11(15)7-9/h1-2,7,12H,3-6,8,14-15H2
InChIKeyXMBKCMVXOQPOKG-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.45
Rot. Bonds3

About 4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine

4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine (PubChem CID 67062438) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine
PubChem CID67062438
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine
SMILESNc1ccc(CC(Br)N2CCOCC2)cc1N
InChIInChI=1S/C12H18BrN3O/c13-12(16-3-5-17-6-4-16)8-9-1-2-10(14)11(15)7-9/h1-2,7,12H,3-6,8,14-15H2
InChIKeyXMBKCMVXOQPOKG-UHFFFAOYSA-N
XLogP1.45
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine (CID 67062438) is 4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine is Nc1ccc(CC(Br)N2CCOCC2)cc1N.
What is the InChIKey of 4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine?
The InChIKey is XMBKCMVXOQPOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c13-12(16-3-5-17-6-4-16)8-9-1-2-10(14)11(15)7-9/h1-2,7,12H,3-6,8,14-15H2.
What are the key properties of 4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine?
4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine has a molecular weight of 300.20 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-2-morpholin-4-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 67062438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).