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

C14H26BNO2 — CID 21344970

IUPAC2-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine
SMILESCC(C)C(N)B1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C14H26BNO2/c1-8(2)12(16)15-17-11-7-9-6-10(13(9,3)4)14(11,5)18-15/h8-12H,6-7,16H2,1-5H3
InChIKeyUXOSNRCNFXNKSR-UHFFFAOYSA-N
MW251.18 g/mol
LogP2.24
Rot. Bonds2

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

2-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine (PubChem CID 21344970) has the molecular formula C14H26BNO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is 2-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine.

Molecular Properties

Compound Name2-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine
PubChem CID21344970
Molecular FormulaC14H26BNO2
Molecular Weight251.18 g/mol
Exact Mass251.21
IUPAC Name2-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine
SMILESCC(C)C(N)B1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C14H26BNO2/c1-8(2)12(16)15-17-11-7-9-6-10(13(9,3)4)14(11,5)18-15/h8-12H,6-7,16H2,1-5H3
InChIKeyUXOSNRCNFXNKSR-UHFFFAOYSA-N
XLogP2.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 52.24
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 2-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine?
The IUPAC name of 2-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine (CID 21344970) is 2-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine.
What is the SMILES notation for 2-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine?
The canonical SMILES for 2-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine is CC(C)C(N)B1OC2CC3CC(C3(C)C)C2(C)O1.
What is the InChIKey of 2-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine?
The InChIKey is UXOSNRCNFXNKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BNO2/c1-8(2)12(16)15-17-11-7-9-6-10(13(9,3)4)14(11,5)18-15/h8-12H,6-7,16H2,1-5H3.
What are the key properties of 2-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine?
2-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine has a molecular weight of 251.18 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine is sourced from PubChem (CID 21344970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).