4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide

C21H19BrN2 — CID 164672908

IUPAC4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(Br)cc1)N(CCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H19BrN2/c22-19-13-11-18(12-14-19)21(23)24(20-9-5-2-6-10-20)16-15-17-7-3-1-4-8-17/h1-14,23H,15-16H2/b23-21+
InChIKeyGWSZGVLTZHCLAS-XTQSDGFTSA-N
MW379.30 g/mol
LogP5.52
Rot. Bonds5

About 4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide

4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide (PubChem CID 164672908) has the molecular formula C21H19BrN2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide
PubChem CID164672908
Molecular FormulaC21H19BrN2
Molecular Weight379.30 g/mol
Exact Mass378.07
IUPAC Name4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(Br)cc1)N(CCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H19BrN2/c22-19-13-11-18(12-14-19)21(23)24(20-9-5-2-6-10-20)16-15-17-7-3-1-4-8-17/h1-14,23H,15-16H2/b23-21+
InChIKeyGWSZGVLTZHCLAS-XTQSDGFTSA-N
XLogP5.52
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.30
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide?
The IUPAC name of 4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide (CID 164672908) is 4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide?
The canonical SMILES for 4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide is [H]/N=C(\c1ccc(Br)cc1)N(CCc1ccccc1)c1ccccc1.
What is the InChIKey of 4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide?
The InChIKey is GWSZGVLTZHCLAS-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H19BrN2/c22-19-13-11-18(12-14-19)21(23)24(20-9-5-2-6-10-20)16-15-17-7-3-1-4-8-17/h1-14,23H,15-16H2/b23-21+.
What are the key properties of 4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide?
4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide has a molecular weight of 379.30 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-phenyl-N-(2-phenylethyl)benzenecarboximidamide is sourced from PubChem (CID 164672908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).