2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine

C20H32BN — CID 101143829

IUPAC2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine
SMILESCN(C)CCc1ccc(CCB2C3CCCC2CCC3)cc1
InChIInChI=1S/C20H32BN/c1-22(2)16-14-18-11-9-17(10-12-18)13-15-21-19-5-3-6-20(21)8-4-7-19/h9-12,19-20H,3-8,13-16H2,1-2H3
InChIKeyHZLVKMHMDLDQGP-UHFFFAOYSA-N
MW297.30 g/mol
LogP4.94
Rot. Bonds6

About 2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine

2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine (PubChem CID 101143829) has the molecular formula C20H32BN and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine
PubChem CID101143829
Molecular FormulaC20H32BN
Molecular Weight297.30 g/mol
Exact Mass297.26
IUPAC Name2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine
SMILESCN(C)CCc1ccc(CCB2C3CCCC2CCC3)cc1
InChIInChI=1S/C20H32BN/c1-22(2)16-14-18-11-9-17(10-12-18)13-15-21-19-5-3-6-20(21)8-4-7-19/h9-12,19-20H,3-8,13-16H2,1-2H3
InChIKeyHZLVKMHMDLDQGP-UHFFFAOYSA-N
XLogP4.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine (CID 101143829) is 2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine is CN(C)CCc1ccc(CCB2C3CCCC2CCC3)cc1.
What is the InChIKey of 2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine?
The InChIKey is HZLVKMHMDLDQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BN/c1-22(2)16-14-18-11-9-17(10-12-18)13-15-21-19-5-3-6-20(21)8-4-7-19/h9-12,19-20H,3-8,13-16H2,1-2H3.
What are the key properties of 2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine?
2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine has a molecular weight of 297.30 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 101143829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).