3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine

C15H28BNO2 — CID 21103223

IUPAC3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine
SMILESCC(C)CC(N)B1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C15H28BNO2/c1-9(2)6-13(17)16-18-12-8-10-7-11(14(10,3)4)15(12,5)19-16/h9-13H,6-8,17H2,1-5H3
InChIKeyYYXCDWMJTBCHJW-UHFFFAOYSA-N
MW265.21 g/mol
LogP2.63
Rot. Bonds3

About 3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine

3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine (PubChem CID 21103223) has the molecular formula C15H28BNO2 and a molecular weight of 265.21 g/mol. Its IUPAC name is 3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine
PubChem CID21103223
Molecular FormulaC15H28BNO2
Molecular Weight265.21 g/mol
Exact Mass265.22
IUPAC Name3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine
SMILESCC(C)CC(N)B1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C15H28BNO2/c1-9(2)6-13(17)16-18-12-8-10-7-11(14(10,3)4)15(12,5)19-16/h9-13H,6-8,17H2,1-5H3
InChIKeyYYXCDWMJTBCHJW-UHFFFAOYSA-N
XLogP2.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine?
The IUPAC name of 3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine (CID 21103223) is 3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine.
What is the SMILES notation for 3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine?
The canonical SMILES for 3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine is CC(C)CC(N)B1OC2CC3CC(C3(C)C)C2(C)O1.
What is the InChIKey of 3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine?
The InChIKey is YYXCDWMJTBCHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BNO2/c1-9(2)6-13(17)16-18-12-8-10-7-11(14(10,3)4)15(12,5)19-16/h9-13H,6-8,17H2,1-5H3.
What are the key properties of 3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine?
3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine has a molecular weight of 265.21 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine is sourced from PubChem (CID 21103223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).