CID 144889414

C12H20BN2O2 — CID 144889414

IUPAC—
SMILESCNc1cc([B]OC(C)(C)C(C)(C)O)ccn1
InChIInChI=1S/C12H20BN2O2/c1-11(2,16)12(3,4)17-13-9-6-7-15-10(8-9)14-5/h6-8,16H,1-5H3,(H,14,15)
InChIKeyTURXQHRGUWUTIP-UHFFFAOYSA-N
MW235.12 g/mol
LogP0.93
Rot. Bonds5

About CID 144889414

CID 144889414 (PubChem CID 144889414) has the molecular formula C12H20BN2O2 and a molecular weight of 235.12 g/mol.

Molecular Properties

Compound NameCID 144889414
PubChem CID144889414
Molecular FormulaC12H20BN2O2
Molecular Weight235.12 g/mol
Exact Mass235.16
IUPAC Name—
SMILESCNc1cc([B]OC(C)(C)C(C)(C)O)ccn1
InChIInChI=1S/C12H20BN2O2/c1-11(2,16)12(3,4)17-13-9-6-7-15-10(8-9)14-5/h6-8,16H,1-5H3,(H,14,15)
InChIKeyTURXQHRGUWUTIP-UHFFFAOYSA-N
XLogP0.93
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 50.93
H-Bond Donors ≤ 52
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 144889414?
The IUPAC name of CID 144889414 (CID 144889414) is not available.
What is the SMILES notation for CID 144889414?
The canonical SMILES for CID 144889414 is CNc1cc([B]OC(C)(C)C(C)(C)O)ccn1.
What is the InChIKey of CID 144889414?
The InChIKey is TURXQHRGUWUTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BN2O2/c1-11(2,16)12(3,4)17-13-9-6-7-15-10(8-9)14-5/h6-8,16H,1-5H3,(H,14,15).
What are the key properties of CID 144889414?
CID 144889414 has a molecular weight of 235.12 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144889414 is sourced from PubChem (CID 144889414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).