6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine

C9H12BrN3O — CID 167002967

IUPAC6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine
SMILESNc1cc(Br)ncc1NC[C@@H]1CCO1
InChIInChI=1S/C9H12BrN3O/c10-9-3-7(11)8(5-13-9)12-4-6-1-2-14-6/h3,5-6,12H,1-2,4H2,(H2,11,13)/t6-/m0/s1
InChIKeyMJZVOQNSDVPHMW-LURJTMIESA-N
MW258.12 g/mol
LogP1.63
Rot. Bonds3

About 6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine

6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine (PubChem CID 167002967) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine
PubChem CID167002967
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine
SMILESNc1cc(Br)ncc1NC[C@@H]1CCO1
InChIInChI=1S/C9H12BrN3O/c10-9-3-7(11)8(5-13-9)12-4-6-1-2-14-6/h3,5-6,12H,1-2,4H2,(H2,11,13)/t6-/m0/s1
InChIKeyMJZVOQNSDVPHMW-LURJTMIESA-N
XLogP1.63
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-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-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 167003262
2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 175517445
5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine
CID 175522720
methyl 5-amino-4-(oxetan-2-ylmethylamino)pyridine-2-carboxylate
CID 163570552
6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 43115518
4-amino-N-hydroxy-3-[[(2S)-oxetan-2-yl]methylamino]benzamide
CID 178171731
4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine
CID 61024350
6-morpholin-4-yl-4-N-(oxolan-2-ylmethyl)pyridine-3,4-diamine
CID 123312240
2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine
CID 170938453
2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 43115525
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine?
The IUPAC name of 6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine (CID 167002967) is 6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine.
What is the SMILES notation for 6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine?
The canonical SMILES for 6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine is Nc1cc(Br)ncc1NC[C@@H]1CCO1.
What is the InChIKey of 6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine?
The InChIKey is MJZVOQNSDVPHMW-LURJTMIESA-N. The full InChI is InChI=1S/C9H12BrN3O/c10-9-3-7(11)8(5-13-9)12-4-6-1-2-14-6/h3,5-6,12H,1-2,4H2,(H2,11,13)/t6-/m0/s1.
What are the key properties of 6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine?
6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine has a molecular weight of 258.12 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine is sourced from PubChem (CID 167002967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).