N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane

C22H28BNO — CID 159130335

IUPACN,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane
SMILESC.Cc1ccc(B(OCCN(C)C)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H24BNO.CH4/c1-17-11-13-19(14-12-17)22(24-16-15-23(2)3)21-10-6-8-18-7-4-5-9-20(18)21;/h4-14H,15-16H2,1-3H3;1H4
InChIKeyKGUQMUDZOVQGQZ-UHFFFAOYSA-N
MW333.28 g/mol
LogP3.47
Rot. Bonds6

About N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane

N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane (PubChem CID 159130335) has the molecular formula C22H28BNO and a molecular weight of 333.28 g/mol. Its IUPAC name is N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane.

Molecular Properties

Compound NameN,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane
PubChem CID159130335
Molecular FormulaC22H28BNO
Molecular Weight333.28 g/mol
Exact Mass333.23
IUPAC NameN,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane
SMILESC.Cc1ccc(B(OCCN(C)C)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H24BNO.CH4/c1-17-11-13-19(14-12-17)22(24-16-15-23(2)3)21-10-6-8-18-7-4-5-9-20(18)21;/h4-14H,15-16H2,1-3H3;1H4
InChIKeyKGUQMUDZOVQGQZ-UHFFFAOYSA-N
XLogP3.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane?
The IUPAC name of N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane (CID 159130335) is N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane.
What is the SMILES notation for N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane?
The canonical SMILES for N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane is C.Cc1ccc(B(OCCN(C)C)c2cccc3ccccc23)cc1.
What is the InChIKey of N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane?
The InChIKey is KGUQMUDZOVQGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BNO.CH4/c1-17-11-13-19(14-12-17)22(24-16-15-23(2)3)21-10-6-8-18-7-4-5-9-20(18)21;/h4-14H,15-16H2,1-3H3;1H4.
What are the key properties of N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane?
N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane has a molecular weight of 333.28 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane is sourced from PubChem (CID 159130335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).