CID 176678030

C15H33BN2O — CID 176678030

IUPAC—
SMILESCC(C)C.[B]CC(=O)N(CCN)CC(=C)C(C)(C)C.[H][H]
InChIInChI=1S/C11H21BN2O.C4H10.H2/c1-9(11(2,3)4)8-14(6-5-13)10(15)7-12;1-4(2)3;/h1,5-8,13H2,2-4H3;4H,1-3H3;1H
InChIKeyGDONPGYVTQDOMU-UHFFFAOYSA-N
MW268.25 g/mol
LogP2.87
Rot. Bonds5

About CID 176678030

CID 176678030 (PubChem CID 176678030) has the molecular formula C15H33BN2O and a molecular weight of 268.25 g/mol.

Molecular Properties

Compound NameCID 176678030
PubChem CID176678030
Molecular FormulaC15H33BN2O
Molecular Weight268.25 g/mol
Exact Mass268.27
IUPAC Name—
SMILESCC(C)C.[B]CC(=O)N(CCN)CC(=C)C(C)(C)C.[H][H]
InChIInChI=1S/C11H21BN2O.C4H10.H2/c1-9(11(2,3)4)8-14(6-5-13)10(15)7-12;1-4(2)3;/h1,5-8,13H2,2-4H3;4H,1-3H3;1H
InChIKeyGDONPGYVTQDOMU-UHFFFAOYSA-N
XLogP2.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 176678030?
The IUPAC name of CID 176678030 (CID 176678030) is not available.
What is the SMILES notation for CID 176678030?
The canonical SMILES for CID 176678030 is CC(C)C.[B]CC(=O)N(CCN)CC(=C)C(C)(C)C.[H][H].
What is the InChIKey of CID 176678030?
The InChIKey is GDONPGYVTQDOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BN2O.C4H10.H2/c1-9(11(2,3)4)8-14(6-5-13)10(15)7-12;1-4(2)3;/h1,5-8,13H2,2-4H3;4H,1-3H3;1H.
What are the key properties of CID 176678030?
CID 176678030 has a molecular weight of 268.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176678030 is sourced from PubChem (CID 176678030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).