CID 163685610

C17H18BN — CID 163685610

IUPAC—
SMILES[B]CCC(c1ccccc1)(c1ccccc1)C1CN1
InChIInChI=1S/C17H18BN/c18-12-11-17(16-13-19-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,19H,11-13H2
InChIKeyBUFILEXHOJNBSI-UHFFFAOYSA-N
MW247.15 g/mol
LogP2.92
Rot. Bonds5

About CID 163685610

CID 163685610 (PubChem CID 163685610) has the molecular formula C17H18BN and a molecular weight of 247.15 g/mol.

Molecular Properties

Compound NameCID 163685610
PubChem CID163685610
Molecular FormulaC17H18BN
Molecular Weight247.15 g/mol
Exact Mass247.15
IUPAC Name—
SMILES[B]CCC(c1ccccc1)(c1ccccc1)C1CN1
InChIInChI=1S/C17H18BN/c18-12-11-17(16-13-19-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,19H,11-13H2
InChIKeyBUFILEXHOJNBSI-UHFFFAOYSA-N
XLogP2.92
TPSA21.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163685610?
The IUPAC name of CID 163685610 (CID 163685610) is not available.
What is the SMILES notation for CID 163685610?
The canonical SMILES for CID 163685610 is [B]CCC(c1ccccc1)(c1ccccc1)C1CN1.
What is the InChIKey of CID 163685610?
The InChIKey is BUFILEXHOJNBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BN/c18-12-11-17(16-13-19-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,19H,11-13H2.
What are the key properties of CID 163685610?
CID 163685610 has a molecular weight of 247.15 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163685610 is sourced from PubChem (CID 163685610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).