CID 89304662

C14H18BN3O — CID 89304662

IUPAC—
SMILES[B]c1ccc2c(c1)nc(N)n2CCC1CCOCC1
InChIInChI=1S/C14H18BN3O/c15-11-1-2-13-12(9-11)17-14(16)18(13)6-3-10-4-7-19-8-5-10/h1-2,9-10H,3-8H2,(H2,16,17)
InChIKeyIVOGIQBDFRJPTN-UHFFFAOYSA-N
MW255.13 g/mol
LogP1.23
Rot. Bonds3

About CID 89304662

CID 89304662 (PubChem CID 89304662) has the molecular formula C14H18BN3O and a molecular weight of 255.13 g/mol.

Molecular Properties

Compound NameCID 89304662
PubChem CID89304662
Molecular FormulaC14H18BN3O
Molecular Weight255.13 g/mol
Exact Mass255.15
IUPAC Name—
SMILES[B]c1ccc2c(c1)nc(N)n2CCC1CCOCC1
InChIInChI=1S/C14H18BN3O/c15-11-1-2-13-12(9-11)17-14(16)18(13)6-3-10-4-7-19-8-5-10/h1-2,9-10H,3-8H2,(H2,16,17)
InChIKeyIVOGIQBDFRJPTN-UHFFFAOYSA-N
XLogP1.23
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.13
LogP ≤ 51.23
H-Bond Donors ≤ 51
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 89304662?
The IUPAC name of CID 89304662 (CID 89304662) is not available.
What is the SMILES notation for CID 89304662?
The canonical SMILES for CID 89304662 is [B]c1ccc2c(c1)nc(N)n2CCC1CCOCC1.
What is the InChIKey of CID 89304662?
The InChIKey is IVOGIQBDFRJPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN3O/c15-11-1-2-13-12(9-11)17-14(16)18(13)6-3-10-4-7-19-8-5-10/h1-2,9-10H,3-8H2,(H2,16,17).
What are the key properties of CID 89304662?
CID 89304662 has a molecular weight of 255.13 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89304662 is sourced from PubChem (CID 89304662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).