CID 89411380

C13H20BNS — CID 89411380

IUPAC—
SMILES[B]c1ccc(CN2CCC(C(C)C)CC2)s1
InChIInChI=1S/C13H20BNS/c1-10(2)11-5-7-15(8-6-11)9-12-3-4-13(14)16-12/h3-4,10-11H,5-9H2,1-2H3
InChIKeyKNMCUUIPZKHIOS-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.41
Rot. Bonds3

About CID 89411380

CID 89411380 (PubChem CID 89411380) has the molecular formula C13H20BNS and a molecular weight of 233.19 g/mol.

Molecular Properties

Compound NameCID 89411380
PubChem CID89411380
Molecular FormulaC13H20BNS
Molecular Weight233.19 g/mol
Exact Mass233.14
IUPAC Name—
SMILES[B]c1ccc(CN2CCC(C(C)C)CC2)s1
InChIInChI=1S/C13H20BNS/c1-10(2)11-5-7-15(8-6-11)9-12-3-4-13(14)16-12/h3-4,10-11H,5-9H2,1-2H3
InChIKeyKNMCUUIPZKHIOS-UHFFFAOYSA-N
XLogP2.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.41
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 89411380?
The IUPAC name of CID 89411380 (CID 89411380) is not available.
What is the SMILES notation for CID 89411380?
The canonical SMILES for CID 89411380 is [B]c1ccc(CN2CCC(C(C)C)CC2)s1.
What is the InChIKey of CID 89411380?
The InChIKey is KNMCUUIPZKHIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNS/c1-10(2)11-5-7-15(8-6-11)9-12-3-4-13(14)16-12/h3-4,10-11H,5-9H2,1-2H3.
What are the key properties of CID 89411380?
CID 89411380 has a molecular weight of 233.19 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89411380 is sourced from PubChem (CID 89411380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).