3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide

C21H26Br2N2 — CID 147073641

IUPAC3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide
SMILES[H]/N=C(\N)CCc1cc(CC(Br)Br)cc(-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H26Br2N2/c1-21(2,3)18-7-5-16(6-8-18)17-11-14(4-9-20(24)25)10-15(12-17)13-19(22)23/h5-8,10-12,19H,4,9,13H2,1-3H3,(H3,24,25)
InChIKeyBFNMRRNNEQJJKU-UHFFFAOYSA-N
MW466.26 g/mol
LogP6.18
Rot. Bonds6

About 3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide

3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide (PubChem CID 147073641) has the molecular formula C21H26Br2N2 and a molecular weight of 466.26 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide
PubChem CID147073641
Molecular FormulaC21H26Br2N2
Molecular Weight466.26 g/mol
Exact Mass464.05
IUPAC Name3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide
SMILES[H]/N=C(\N)CCc1cc(CC(Br)Br)cc(-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H26Br2N2/c1-21(2,3)18-7-5-16(6-8-18)17-11-14(4-9-20(24)25)10-15(12-17)13-19(22)23/h5-8,10-12,19H,4,9,13H2,1-3H3,(H3,24,25)
InChIKeyBFNMRRNNEQJJKU-UHFFFAOYSA-N
XLogP6.18
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.26
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide?
The IUPAC name of 3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide (CID 147073641) is 3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide is [H]/N=C(\N)CCc1cc(CC(Br)Br)cc(-c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide?
The InChIKey is BFNMRRNNEQJJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Br2N2/c1-21(2,3)18-7-5-16(6-8-18)17-11-14(4-9-20(24)25)10-15(12-17)13-19(22)23/h5-8,10-12,19H,4,9,13H2,1-3H3,(H3,24,25).
What are the key properties of 3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide?
3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide has a molecular weight of 466.26 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]propanimidamide is sourced from PubChem (CID 147073641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).