CID 123588137

C16H24BN2O2 — CID 123588137

IUPAC—
SMILESCC1N=C(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)CN1
InChIInChI=1S/C16H24BN2O2/c1-11-18-10-14(19-11)12-6-8-13(9-7-12)17-21-16(4,5)15(2,3)20/h6-9,11,18,20H,10H2,1-5H3
InChIKeyZVQWREXYKOSONL-UHFFFAOYSA-N
MW287.19 g/mol
LogP1.24
Rot. Bonds5

About CID 123588137

CID 123588137 (PubChem CID 123588137) has the molecular formula C16H24BN2O2 and a molecular weight of 287.19 g/mol.

Molecular Properties

Compound NameCID 123588137
PubChem CID123588137
Molecular FormulaC16H24BN2O2
Molecular Weight287.19 g/mol
Exact Mass287.19
IUPAC Name—
SMILESCC1N=C(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)CN1
InChIInChI=1S/C16H24BN2O2/c1-11-18-10-14(19-11)12-6-8-13(9-7-12)17-21-16(4,5)15(2,3)20/h6-9,11,18,20H,10H2,1-5H3
InChIKeyZVQWREXYKOSONL-UHFFFAOYSA-N
XLogP1.24
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine
CID 123397133
N-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 123942499
CID 123965231
CID 123965231

Frequently Asked Questions

What is the IUPAC name of CID 123588137?
The IUPAC name of CID 123588137 (CID 123588137) is not available.
What is the SMILES notation for CID 123588137?
The canonical SMILES for CID 123588137 is CC1N=C(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)CN1.
What is the InChIKey of CID 123588137?
The InChIKey is ZVQWREXYKOSONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BN2O2/c1-11-18-10-14(19-11)12-6-8-13(9-7-12)17-21-16(4,5)15(2,3)20/h6-9,11,18,20H,10H2,1-5H3.
What are the key properties of CID 123588137?
CID 123588137 has a molecular weight of 287.19 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123588137 is sourced from PubChem (CID 123588137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).