4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine

C13H20BrN3O — CID 43348214

IUPAC4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCCCN1CCOCC1
InChIInChI=1S/C13H20BrN3O/c14-11-2-3-13(12(15)10-11)16-4-1-5-17-6-8-18-9-7-17/h2-3,10,16H,1,4-9,15H2
InChIKeyVQQQOBQFRJNJNL-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.17
Rot. Bonds5

About 4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine

4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine (PubChem CID 43348214) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
PubChem CID43348214
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCCCN1CCOCC1
InChIInChI=1S/C13H20BrN3O/c14-11-2-3-13(12(15)10-11)16-4-1-5-17-6-8-18-9-7-17/h2-3,10,16H,1,4-9,15H2
InChIKeyVQQQOBQFRJNJNL-UHFFFAOYSA-N
XLogP2.17
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-1-N-(3-morpholin-4-ylpropyl)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-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
CID 62642302
2-amino-5-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 60986438
4-methyl-3-N-(3-morpholin-4-ylpropyl)benzene-1,3-diamine
CID 55091459
4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine
CID 43448000
6-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)indazol-3-amine
CID 121275835
2-fluoro-1-N-(4-morpholin-4-ylbutyl)benzene-1,4-diamine
CID 90022894
4-fluoro-5-methoxy-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 63599229
5-N-(3-morpholin-4-ylpropyl)quinoline-5,8-diamine
CID 43449552
2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107539960
4-ethoxy-5-fluoro-2-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 63593924
4-amino-N-methyl-3-(3-morpholin-4-ylpropylamino)benzamide
CID 63357336
4-N-(3-morpholin-4-ylpropyl)-1H-pyrazole-4,5-diamine
CID 114987621

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine (CID 43348214) is 4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine is Nc1cc(Br)ccc1NCCCN1CCOCC1.
What is the InChIKey of 4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine?
The InChIKey is VQQQOBQFRJNJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c14-11-2-3-13(12(15)10-11)16-4-1-5-17-6-8-18-9-7-17/h2-3,10,16H,1,4-9,15H2.
What are the key properties of 4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine?
4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine has a molecular weight of 314.23 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 43348214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).