6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine

C13H19BrN2O — CID 58284540

IUPAC6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine
SMILESCC1(C)CC(CNc2cccc(Br)n2)CCO1
InChIInChI=1S/C13H19BrN2O/c1-13(2)8-10(6-7-17-13)9-15-12-5-3-4-11(14)16-12/h3-5,10H,6-9H2,1-2H3,(H,15,16)
InChIKeyYKWCQVXLKYFGFN-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.46
Rot. Bonds3

About 6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine

6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine (PubChem CID 58284540) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine
PubChem CID58284540
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine
SMILESCC1(C)CC(CNc2cccc(Br)n2)CCO1
InChIInChI=1S/C13H19BrN2O/c1-13(2)8-10(6-7-17-13)9-15-12-5-3-4-11(14)16-12/h3-5,10H,6-9H2,1-2H3,(H,15,16)
InChIKeyYKWCQVXLKYFGFN-UHFFFAOYSA-N
XLogP3.46
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.46
H-Bond Donors ≤ 51
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 6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine?
The IUPAC name of 6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine (CID 58284540) is 6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine?
The canonical SMILES for 6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine is CC1(C)CC(CNc2cccc(Br)n2)CCO1.
What is the InChIKey of 6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine?
The InChIKey is YKWCQVXLKYFGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-13(2)8-10(6-7-17-13)9-15-12-5-3-4-11(14)16-12/h3-5,10H,6-9H2,1-2H3,(H,15,16).
What are the key properties of 6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine?
6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine has a molecular weight of 299.21 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 58284540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).