CID 163252872

C13H24BNO — CID 163252872

IUPAC—
SMILES[B]C(CC)C1CCC2(COC2)N(C)C1CC
InChIInChI=1S/C13H24BNO/c1-4-11(14)10-6-7-13(8-16-9-13)15(3)12(10)5-2/h10-12H,4-9H2,1-3H3
InChIKeyUKXPSJSRZWZJBZ-UHFFFAOYSA-N
MW221.15 g/mol
LogP2.24
Rot. Bonds3

About CID 163252872

CID 163252872 (PubChem CID 163252872) has the molecular formula C13H24BNO and a molecular weight of 221.15 g/mol.

Molecular Properties

Compound NameCID 163252872
PubChem CID163252872
Molecular FormulaC13H24BNO
Molecular Weight221.15 g/mol
Exact Mass221.20
IUPAC Name—
SMILES[B]C(CC)C1CCC2(COC2)N(C)C1CC
InChIInChI=1S/C13H24BNO/c1-4-11(14)10-6-7-13(8-16-9-13)15(3)12(10)5-2/h10-12H,4-9H2,1-3H3
InChIKeyUKXPSJSRZWZJBZ-UHFFFAOYSA-N
XLogP2.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.15
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 155405032
7-ethyl-2-oxaspiro[3.3]heptane
CID 162428852
CID 170952504
CID 170952504
2-[3-(1-methylpiperidin-4-yl)oxetan-3-yl]butan-1-ol
CID 116875303
CID 173483395
CID 173483395
6-ethyl-2-oxa-5-azaspiro[3.5]nonane
CID 146204488
2,7-diethyl-1-methylazepane
CID 146499185
5,5-dimethyl-1-propan-2-ylspiro[4,4a,6,7,8,8a-hexahydro-3H-quinoline-2,3'-oxetane]
CID 166684529
(6S,11S)-1,11-diethyl-8-oxa-1-azaspiro[5.5]undecane
CID 122597278
N-(5-ethyl-2-oxa-5-azaspiro[3.5]nonan-7-yl)-2,2,2-trifluoroacetamide
CID 167375390

Frequently Asked Questions

What is the IUPAC name of CID 163252872?
The IUPAC name of CID 163252872 (CID 163252872) is not available.
What is the SMILES notation for CID 163252872?
The canonical SMILES for CID 163252872 is [B]C(CC)C1CCC2(COC2)N(C)C1CC.
What is the InChIKey of CID 163252872?
The InChIKey is UKXPSJSRZWZJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BNO/c1-4-11(14)10-6-7-13(8-16-9-13)15(3)12(10)5-2/h10-12H,4-9H2,1-3H3.
What are the key properties of CID 163252872?
CID 163252872 has a molecular weight of 221.15 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163252872 is sourced from PubChem (CID 163252872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).