CID 170952504

C17H31BNO — CID 170952504

IUPAC—
SMILESCC.CN1C2CCCC3(C)[B]C3(C)C2CCC12COC2
InChIInChI=1S/C15H25BNO.C2H6/c1-13-7-4-5-12-11(14(13,2)16-13)6-8-15(17(12)3)9-18-10-15;1-2/h11-12H,4-10H2,1-3H3;1-2H3
InChIKeyJFXKORNEQMBZCB-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.75
Rot. Bonds

About CID 170952504

CID 170952504 (PubChem CID 170952504) has the molecular formula C17H31BNO and a molecular weight of 276.25 g/mol.

Molecular Properties

Compound NameCID 170952504
PubChem CID170952504
Molecular FormulaC17H31BNO
Molecular Weight276.25 g/mol
Exact Mass276.25
IUPAC Name—
SMILESCC.CN1C2CCCC3(C)[B]C3(C)C2CCC12COC2
InChIInChI=1S/C15H25BNO.C2H6/c1-13-7-4-5-12-11(14(13,2)16-13)6-8-15(17(12)3)9-18-10-15;1-2/h11-12H,4-10H2,1-3H3;1-2H3
InChIKeyJFXKORNEQMBZCB-UHFFFAOYSA-N
XLogP3.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.75
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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1,10-dimethyl-10-azatricyclo[5.2.1.02,6]decane
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(5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol
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4,5-dimethyl-4-azaspiro[2.5]octane
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1,2,2,6-tetramethylpiperidine
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Frequently Asked Questions

What is the IUPAC name of CID 170952504?
The IUPAC name of CID 170952504 (CID 170952504) is not available.
What is the SMILES notation for CID 170952504?
The canonical SMILES for CID 170952504 is CC.CN1C2CCCC3(C)[B]C3(C)C2CCC12COC2.
What is the InChIKey of CID 170952504?
The InChIKey is JFXKORNEQMBZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BNO.C2H6/c1-13-7-4-5-12-11(14(13,2)16-13)6-8-15(17(12)3)9-18-10-15;1-2/h11-12H,4-10H2,1-3H3;1-2H3.
What are the key properties of CID 170952504?
CID 170952504 has a molecular weight of 276.25 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170952504 is sourced from PubChem (CID 170952504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).