(1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine

C8H12BrN3 — CID 130806151

IUPAC(1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine
SMILESC[C@H](N)[C@@H](N)c1cccc(Br)n1
InChIInChI=1S/C8H12BrN3/c1-5(10)8(11)6-3-2-4-7(9)12-6/h2-5,8H,10-11H2,1H3/t5-,8+/m0/s1
InChIKeyKEEUFVCVSHYLQQ-YLWLKBPMSA-N
MW230.11 g/mol
LogP1.19
Rot. Bonds2

About (1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine

(1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine (PubChem CID 130806151) has the molecular formula C8H12BrN3 and a molecular weight of 230.11 g/mol. Its IUPAC name is (1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine.

Molecular Properties

Compound Name(1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine
PubChem CID130806151
Molecular FormulaC8H12BrN3
Molecular Weight230.11 g/mol
Exact Mass229.02
IUPAC Name(1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine
SMILESC[C@H](N)[C@@H](N)c1cccc(Br)n1
InChIInChI=1S/C8H12BrN3/c1-5(10)8(11)6-3-2-4-7(9)12-6/h2-5,8H,10-11H2,1H3/t5-,8+/m0/s1
InChIKeyKEEUFVCVSHYLQQ-YLWLKBPMSA-N
XLogP1.19
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine?
The IUPAC name of (1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine (CID 130806151) is (1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine.
What is the SMILES notation for (1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine?
The canonical SMILES for (1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine is C[C@H](N)[C@@H](N)c1cccc(Br)n1.
What is the InChIKey of (1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine?
The InChIKey is KEEUFVCVSHYLQQ-YLWLKBPMSA-N. The full InChI is InChI=1S/C8H12BrN3/c1-5(10)8(11)6-3-2-4-7(9)12-6/h2-5,8H,10-11H2,1H3/t5-,8+/m0/s1.
What are the key properties of (1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine?
(1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine has a molecular weight of 230.11 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine is sourced from PubChem (CID 130806151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).