2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide

C11H12BrN3O — CID 61401918

IUPAC2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)CNCc1ccccc1Br
InChIInChI=1S/C11H12BrN3O/c12-10-4-2-1-3-9(10)7-14-8-11(16)15-6-5-13/h1-4,14H,6-8H2,(H,15,16)
InChIKeyJUCOBXVIHAWNJE-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.18
Rot. Bonds5

About 2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide

2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide (PubChem CID 61401918) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide
PubChem CID61401918
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)CNCc1ccccc1Br
InChIInChI=1S/C11H12BrN3O/c12-10-4-2-1-3-9(10)7-14-8-11(16)15-6-5-13/h1-4,14H,6-8H2,(H,15,16)
InChIKeyJUCOBXVIHAWNJE-UHFFFAOYSA-N
XLogP1.18
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-(quinolin-8-ylmethylamino)acetamide
CID 81427388
1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea
CID 108864921
N-(cyanomethyl)-2-(pyridin-2-ylmethylamino)acetamide
CID 28583464
N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide
CID 79749194
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
N-[(2-bromophenyl)methyl]-2-(tert-butylamino)acetamide
CID 112727459
N-[(2-bromophenyl)methyl]-2-(dimethylamino)acetamide
CID 110479783
N-(cyanomethyl)-2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetamide
CID 112669044
N-[(2-methylphenyl)methyl]-2-[(2-methylphenyl)methylamino]acetamide
CID 108996489
N-(cyanomethyl)-2-[(5-methylthiophen-2-yl)methylamino]acetamide
CID 62054169
3-[(2-bromophenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 112686507
N-(cyanomethyl)-2-[(3-methyl-2-pyridinyl)methylamino]acetamide
CID 63306625

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide (CID 61401918) is 2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide is N#CCNC(=O)CNCc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide?
The InChIKey is JUCOBXVIHAWNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c12-10-4-2-1-3-9(10)7-14-8-11(16)15-6-5-13/h1-4,14H,6-8H2,(H,15,16).
What are the key properties of 2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide?
2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide has a molecular weight of 282.14 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 61401918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).