3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide

C19H23BrN2 — CID 159291191

IUPAC3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide
SMILES[H]/N=C(\N)CCc1cc(Br)cc(-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H23BrN2/c1-19(2,3)16-7-5-14(6-8-16)15-10-13(4-9-18(21)22)11-17(20)12-15/h5-8,10-12H,4,9H2,1-3H3,(H3,21,22)
InChIKeyTWDSAYCVAOFBMV-UHFFFAOYSA-N
MW359.31 g/mol
LogP5.28
Rot. Bonds4

About 3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide

3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide (PubChem CID 159291191) has the molecular formula C19H23BrN2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide.

Molecular Properties

Compound Name3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide
PubChem CID159291191
Molecular FormulaC19H23BrN2
Molecular Weight359.31 g/mol
Exact Mass358.10
IUPAC Name3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide
SMILES[H]/N=C(\N)CCc1cc(Br)cc(-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H23BrN2/c1-19(2,3)16-7-5-14(6-8-16)15-10-13(4-9-18(21)22)11-17(20)12-15/h5-8,10-12H,4,9H2,1-3H3,(H3,21,22)
InChIKeyTWDSAYCVAOFBMV-UHFFFAOYSA-N
XLogP5.28
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.31
LogP ≤ 55.28
H-Bond Donors ≤ 52
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 3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide?
The IUPAC name of 3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide (CID 159291191) is 3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide.
What is the SMILES notation for 3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide?
The canonical SMILES for 3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide is [H]/N=C(\N)CCc1cc(Br)cc(-c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide?
The InChIKey is TWDSAYCVAOFBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2/c1-19(2,3)16-7-5-14(6-8-16)15-10-13(4-9-18(21)22)11-17(20)12-15/h5-8,10-12H,4,9H2,1-3H3,(H3,21,22).
What are the key properties of 3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide?
3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide has a molecular weight of 359.31 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(4-tert-butylphenyl)phenyl]propanimidamide is sourced from PubChem (CID 159291191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).