CID 174749027

C14H20BNO — CID 174749027

IUPAC—
SMILES[B]c1c(C)c(C)c(N2CCOCC2)c(C)c1C
InChIInChI=1S/C14H20BNO/c1-9-11(3)14(12(4)10(2)13(9)15)16-5-7-17-8-6-16/h5-8H2,1-4H3
InChIKeyHGJBAGJLFLDBNE-UHFFFAOYSA-N
MW229.13 g/mol
LogP1.55
Rot. Bonds1

About CID 174749027

CID 174749027 (PubChem CID 174749027) has the molecular formula C14H20BNO and a molecular weight of 229.13 g/mol.

Molecular Properties

Compound NameCID 174749027
PubChem CID174749027
Molecular FormulaC14H20BNO
Molecular Weight229.13 g/mol
Exact Mass229.16
IUPAC Name—
SMILES[B]c1c(C)c(C)c(N2CCOCC2)c(C)c1C
InChIInChI=1S/C14H20BNO/c1-9-11(3)14(12(4)10(2)13(9)15)16-5-7-17-8-6-16/h5-8H2,1-4H3
InChIKeyHGJBAGJLFLDBNE-UHFFFAOYSA-N
XLogP1.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.13
LogP ≤ 51.55
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 174749027?
The IUPAC name of CID 174749027 (CID 174749027) is not available.
What is the SMILES notation for CID 174749027?
The canonical SMILES for CID 174749027 is [B]c1c(C)c(C)c(N2CCOCC2)c(C)c1C.
What is the InChIKey of CID 174749027?
The InChIKey is HGJBAGJLFLDBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO/c1-9-11(3)14(12(4)10(2)13(9)15)16-5-7-17-8-6-16/h5-8H2,1-4H3.
What are the key properties of CID 174749027?
CID 174749027 has a molecular weight of 229.13 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174749027 is sourced from PubChem (CID 174749027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).