(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride

C8H12BrClN2O — CID 169081733

IUPAC(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride
SMILESCOc1nc(Br)ccc1[C@H](C)N.Cl
InChIInChI=1S/C8H11BrN2O.ClH/c1-5(10)6-3-4-7(9)11-8(6)12-2;/h3-5H,10H2,1-2H3;1H/t5-;/m0./s1
InChIKeyNITXYNSVMIAJBX-JEDNCBNOSA-N
MW267.55 g/mol
LogP2.29
Rot. Bonds2

About (1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride

(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride (PubChem CID 169081733) has the molecular formula C8H12BrClN2O and a molecular weight of 267.55 g/mol. Its IUPAC name is (1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride
PubChem CID169081733
Molecular FormulaC8H12BrClN2O
Molecular Weight267.55 g/mol
Exact Mass265.98
IUPAC Name(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride
SMILESCOc1nc(Br)ccc1[C@H](C)N.Cl
InChIInChI=1S/C8H11BrN2O.ClH/c1-5(10)6-3-4-7(9)11-8(6)12-2;/h3-5H,10H2,1-2H3;1H/t5-;/m0./s1
InChIKeyNITXYNSVMIAJBX-JEDNCBNOSA-N
XLogP2.29
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.55
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride?
The IUPAC name of (1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride (CID 169081733) is (1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride is COc1nc(Br)ccc1[C@H](C)N.Cl.
What is the InChIKey of (1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride?
The InChIKey is NITXYNSVMIAJBX-JEDNCBNOSA-N. The full InChI is InChI=1S/C8H11BrN2O.ClH/c1-5(10)6-3-4-7(9)11-8(6)12-2;/h3-5H,10H2,1-2H3;1H/t5-;/m0./s1.
What are the key properties of (1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride?
(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride has a molecular weight of 267.55 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethanamine;hydrochloride is sourced from PubChem (CID 169081733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).