CID 23526722

C13H17BN2 — CID 23526722

IUPAC—
SMILES[B]CN1CC2CN(c3ccccc3)CC2C1
InChIInChI=1S/C13H17BN2/c14-10-15-6-11-8-16(9-12(11)7-15)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2
InChIKeyXHSKQNOMTWCCNS-UHFFFAOYSA-N
MW212.11 g/mol
LogP1.18
Rot. Bonds2

About CID 23526722

CID 23526722 (PubChem CID 23526722) has the molecular formula C13H17BN2 and a molecular weight of 212.11 g/mol.

Molecular Properties

Compound NameCID 23526722
PubChem CID23526722
Molecular FormulaC13H17BN2
Molecular Weight212.11 g/mol
Exact Mass212.15
IUPAC Name—
SMILES[B]CN1CC2CN(c3ccccc3)CC2C1
InChIInChI=1S/C13H17BN2/c14-10-15-6-11-8-16(9-12(11)7-15)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2
InChIKeyXHSKQNOMTWCCNS-UHFFFAOYSA-N
XLogP1.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.11
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 23526722?
The IUPAC name of CID 23526722 (CID 23526722) is not available.
What is the SMILES notation for CID 23526722?
The canonical SMILES for CID 23526722 is [B]CN1CC2CN(c3ccccc3)CC2C1.
What is the InChIKey of CID 23526722?
The InChIKey is XHSKQNOMTWCCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2/c14-10-15-6-11-8-16(9-12(11)7-15)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2.
What are the key properties of CID 23526722?
CID 23526722 has a molecular weight of 212.11 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23526722 is sourced from PubChem (CID 23526722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).