CID 89289326

C16H19BBrN3O — CID 89289326

IUPAC—
SMILES[B]c1ncc2cc(Br)cc(OC3CCN(C(C)C)CC3)c2n1
InChIInChI=1S/C16H19BBrN3O/c1-10(2)21-5-3-13(4-6-21)22-14-8-12(18)7-11-9-19-16(17)20-15(11)14/h7-10,13H,3-6H2,1-2H3
InChIKeyLQQKKHQGHVXJPS-UHFFFAOYSA-N
MW360.06 g/mol
LogP2.44
Rot. Bonds3

About CID 89289326

CID 89289326 (PubChem CID 89289326) has the molecular formula C16H19BBrN3O and a molecular weight of 360.06 g/mol.

Molecular Properties

Compound NameCID 89289326
PubChem CID89289326
Molecular FormulaC16H19BBrN3O
Molecular Weight360.06 g/mol
Exact Mass359.08
IUPAC Name—
SMILES[B]c1ncc2cc(Br)cc(OC3CCN(C(C)C)CC3)c2n1
InChIInChI=1S/C16H19BBrN3O/c1-10(2)21-5-3-13(4-6-21)22-14-8-12(18)7-11-9-19-16(17)20-15(11)14/h7-10,13H,3-6H2,1-2H3
InChIKeyLQQKKHQGHVXJPS-UHFFFAOYSA-N
XLogP2.44
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.06
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89289326?
The IUPAC name of CID 89289326 (CID 89289326) is not available.
What is the SMILES notation for CID 89289326?
The canonical SMILES for CID 89289326 is [B]c1ncc2cc(Br)cc(OC3CCN(C(C)C)CC3)c2n1.
What is the InChIKey of CID 89289326?
The InChIKey is LQQKKHQGHVXJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BBrN3O/c1-10(2)21-5-3-13(4-6-21)22-14-8-12(18)7-11-9-19-16(17)20-15(11)14/h7-10,13H,3-6H2,1-2H3.
What are the key properties of CID 89289326?
CID 89289326 has a molecular weight of 360.06 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89289326 is sourced from PubChem (CID 89289326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).