9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine

C12H25BNO4- — CID 134117276

IUPAC9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine
SMILESCCCC1O[B-]2(OCC1CC)OCC(C)(N)CO2
InChIInChI=1S/C12H25BNO4/c1-4-6-11-10(5-2)7-15-13(18-11)16-8-12(3,14)9-17-13/h10-11H,4-9,14H2,1-3H3/q-1
InChIKeyGUVHPTAGSGNBNG-UHFFFAOYSA-N
MW258.15 g/mol
LogP1.43
Rot. Bonds3

About 9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine

9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine (PubChem CID 134117276) has the molecular formula C12H25BNO4- and a molecular weight of 258.15 g/mol. Its IUPAC name is 9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine.

Molecular Properties

Compound Name9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine
PubChem CID134117276
Molecular FormulaC12H25BNO4-
Molecular Weight258.15 g/mol
Exact Mass258.19
IUPAC Name9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine
SMILESCCCC1O[B-]2(OCC1CC)OCC(C)(N)CO2
InChIInChI=1S/C12H25BNO4/c1-4-6-11-10(5-2)7-15-13(18-11)16-8-12(3,14)9-17-13/h10-11H,4-9,14H2,1-3H3/q-1
InChIKeyGUVHPTAGSGNBNG-UHFFFAOYSA-N
XLogP1.43
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine?
The IUPAC name of 9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine (CID 134117276) is 9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine.
What is the SMILES notation for 9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine?
The canonical SMILES for 9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine is CCCC1O[B-]2(OCC1CC)OCC(C)(N)CO2.
What is the InChIKey of 9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine?
The InChIKey is GUVHPTAGSGNBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BNO4/c1-4-6-11-10(5-2)7-15-13(18-11)16-8-12(3,14)9-17-13/h10-11H,4-9,14H2,1-3H3/q-1.
What are the key properties of 9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine?
9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine has a molecular weight of 258.15 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-amine is sourced from PubChem (CID 134117276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).