1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine

C16H22BrN3O — CID 154006948

IUPAC1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine
SMILESCCC(N)=C(C)C(=NC1CCCCO1)c1cccc(Br)n1
InChIInChI=1S/C16H22BrN3O/c1-3-12(18)11(2)16(13-7-6-8-14(17)19-13)20-15-9-4-5-10-21-15/h6-8,15H,3-5,9-10,18H2,1-2H3
InChIKeyILOPCRXHDSHZPO-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.80
Rot. Bonds4

About 1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine

1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine (PubChem CID 154006948) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine
PubChem CID154006948
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine
SMILESCCC(N)=C(C)C(=NC1CCCCO1)c1cccc(Br)n1
InChIInChI=1S/C16H22BrN3O/c1-3-12(18)11(2)16(13-7-6-8-14(17)19-13)20-15-9-4-5-10-21-15/h6-8,15H,3-5,9-10,18H2,1-2H3
InChIKeyILOPCRXHDSHZPO-UHFFFAOYSA-N
XLogP3.80
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine?
The IUPAC name of 1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine (CID 154006948) is 1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine is CCC(N)=C(C)C(=NC1CCCCO1)c1cccc(Br)n1.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine?
The InChIKey is ILOPCRXHDSHZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-3-12(18)11(2)16(13-7-6-8-14(17)19-13)20-15-9-4-5-10-21-15/h6-8,15H,3-5,9-10,18H2,1-2H3.
What are the key properties of 1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine?
1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine has a molecular weight of 352.28 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine is sourced from PubChem (CID 154006948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).