CID 167621861

C14H20BN2 — CID 167621861

IUPAC—
SMILESCC(C)(C)c1ccc(C#N)c(C(C)(C)C)n1.[B]
InChIInChI=1S/C14H20N2.B/c1-13(2,3)11-8-7-10(9-15)12(16-11)14(4,5)6;/h7-8H,1-6H3;
InChIKeyFTBKHLVINKUQPB-UHFFFAOYSA-N
MW227.14 g/mol
LogP3.17
Rot. Bonds

About CID 167621861

CID 167621861 (PubChem CID 167621861) has the molecular formula C14H20BN2 and a molecular weight of 227.14 g/mol.

Molecular Properties

Compound NameCID 167621861
PubChem CID167621861
Molecular FormulaC14H20BN2
Molecular Weight227.14 g/mol
Exact Mass227.17
IUPAC Name—
SMILESCC(C)(C)c1ccc(C#N)c(C(C)(C)C)n1.[B]
InChIInChI=1S/C14H20N2.B/c1-13(2,3)11-8-7-10(9-15)12(16-11)14(4,5)6;/h7-8H,1-6H3;
InChIKeyFTBKHLVINKUQPB-UHFFFAOYSA-N
XLogP3.17
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 53.17
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 167621861?
The IUPAC name of CID 167621861 (CID 167621861) is not available.
What is the SMILES notation for CID 167621861?
The canonical SMILES for CID 167621861 is CC(C)(C)c1ccc(C#N)c(C(C)(C)C)n1.[B].
What is the InChIKey of CID 167621861?
The InChIKey is FTBKHLVINKUQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.B/c1-13(2,3)11-8-7-10(9-15)12(16-11)14(4,5)6;/h7-8H,1-6H3;.
What are the key properties of CID 167621861?
CID 167621861 has a molecular weight of 227.14 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167621861 is sourced from PubChem (CID 167621861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).