CID 174314966

C14H25BN — CID 174314966

IUPAC—
SMILESCNCC(C)(C)C[B]C1=CC(C)C(C)C=C1
InChIInChI=1S/C14H25BN/c1-11-6-7-13(8-12(11)2)15-9-14(3,4)10-16-5/h6-8,11-12,16H,9-10H2,1-5H3
InChIKeyITXVZVQDAYPQSX-UHFFFAOYSA-N
MW218.17 g/mol
LogP3.08
Rot. Bonds5

About CID 174314966

CID 174314966 (PubChem CID 174314966) has the molecular formula C14H25BN and a molecular weight of 218.17 g/mol.

Molecular Properties

Compound NameCID 174314966
PubChem CID174314966
Molecular FormulaC14H25BN
Molecular Weight218.17 g/mol
Exact Mass218.21
IUPAC Name—
SMILESCNCC(C)(C)C[B]C1=CC(C)C(C)C=C1
InChIInChI=1S/C14H25BN/c1-11-6-7-13(8-12(11)2)15-9-14(3,4)10-16-5/h6-8,11-12,16H,9-10H2,1-5H3
InChIKeyITXVZVQDAYPQSX-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 174314966?
The IUPAC name of CID 174314966 (CID 174314966) is not available.
What is the SMILES notation for CID 174314966?
The canonical SMILES for CID 174314966 is CNCC(C)(C)C[B]C1=CC(C)C(C)C=C1.
What is the InChIKey of CID 174314966?
The InChIKey is ITXVZVQDAYPQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BN/c1-11-6-7-13(8-12(11)2)15-9-14(3,4)10-16-5/h6-8,11-12,16H,9-10H2,1-5H3.
What are the key properties of CID 174314966?
CID 174314966 has a molecular weight of 218.17 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174314966 is sourced from PubChem (CID 174314966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).