[bromo(phenyl)methyl]-(4-methylphenyl)cyanamide

C15H13BrN2 — CID 139218891

IUPAC[bromo(phenyl)methyl]-(4-methylphenyl)cyanamide
SMILESCc1ccc(N(C#N)C(Br)c2ccccc2)cc1
InChIInChI=1S/C15H13BrN2/c1-12-7-9-14(10-8-12)18(11-17)15(16)13-5-3-2-4-6-13/h2-10,15H,1H3
InChIKeyBRSOVCABKKULAL-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.38
Rot. Bonds3

About [bromo(phenyl)methyl]-(4-methylphenyl)cyanamide

[bromo(phenyl)methyl]-(4-methylphenyl)cyanamide (PubChem CID 139218891) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is [bromo(phenyl)methyl]-(4-methylphenyl)cyanamide.

Molecular Properties

Compound Name[bromo(phenyl)methyl]-(4-methylphenyl)cyanamide
PubChem CID139218891
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name[bromo(phenyl)methyl]-(4-methylphenyl)cyanamide
SMILESCc1ccc(N(C#N)C(Br)c2ccccc2)cc1
InChIInChI=1S/C15H13BrN2/c1-12-7-9-14(10-8-12)18(11-17)15(16)13-5-3-2-4-6-13/h2-10,15H,1H3
InChIKeyBRSOVCABKKULAL-UHFFFAOYSA-N
XLogP4.38
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [bromo(phenyl)methyl]-(4-methylphenyl)cyanamide?
The IUPAC name of [bromo(phenyl)methyl]-(4-methylphenyl)cyanamide (CID 139218891) is [bromo(phenyl)methyl]-(4-methylphenyl)cyanamide.
What is the SMILES notation for [bromo(phenyl)methyl]-(4-methylphenyl)cyanamide?
The canonical SMILES for [bromo(phenyl)methyl]-(4-methylphenyl)cyanamide is Cc1ccc(N(C#N)C(Br)c2ccccc2)cc1.
What is the InChIKey of [bromo(phenyl)methyl]-(4-methylphenyl)cyanamide?
The InChIKey is BRSOVCABKKULAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2/c1-12-7-9-14(10-8-12)18(11-17)15(16)13-5-3-2-4-6-13/h2-10,15H,1H3.
What are the key properties of [bromo(phenyl)methyl]-(4-methylphenyl)cyanamide?
[bromo(phenyl)methyl]-(4-methylphenyl)cyanamide has a molecular weight of 301.19 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo(phenyl)methyl]-(4-methylphenyl)cyanamide is sourced from PubChem (CID 139218891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).