2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide

C12H14BrN3O2 — CID 63050980

IUPAC2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)COc1ccc(CCN)cc1Br
InChIInChI=1S/C12H14BrN3O2/c13-10-7-9(3-4-14)1-2-11(10)18-8-12(17)16-6-5-15/h1-2,7H,3-4,6,8,14H2,(H,16,17)
InChIKeyDLTXWUHUBYWREE-UHFFFAOYSA-N
MW312.17 g/mol
LogP0.97
Rot. Bonds6

About 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide

2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide (PubChem CID 63050980) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide
PubChem CID63050980
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)COc1ccc(CCN)cc1Br
InChIInChI=1S/C12H14BrN3O2/c13-10-7-9(3-4-14)1-2-11(10)18-8-12(17)16-6-5-15/h1-2,7H,3-4,6,8,14H2,(H,16,17)
InChIKeyDLTXWUHUBYWREE-UHFFFAOYSA-N
XLogP0.97
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
CID 63050299
propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate
CID 55147916
2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide
CID 63320092
2-(4-amino-2-methoxyphenoxy)-N-(cyanomethyl)acetamide
CID 62109940
2-[4-(aminomethyl)-2-bromophenoxy]-N-(2-methylpropyl)acetamide
CID 55147518
2-[4-(aminomethyl)-2-bromophenoxy]-N-methylacetamide
CID 63046001
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-methyl-N-propan-2-ylacetamide
CID 63051658
2-(5-amino-2-methylphenoxy)-N-(cyanomethyl)acetamide
CID 43520211
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide
CID 115173251
N-(cyanomethyl)-2-(2,4-dimethylphenoxy)acetamide
CID 62399924
2-(2-bromo-4-ethylphenoxy)acetohydrazide
CID 965908
2-[2-bromo-4-(hydroxymethyl)phenoxy]-N-carbamoylacetamide
CID 55147530

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide (CID 63050980) is 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide is N#CCNC(=O)COc1ccc(CCN)cc1Br.
What is the InChIKey of 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide?
The InChIKey is DLTXWUHUBYWREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c13-10-7-9(3-4-14)1-2-11(10)18-8-12(17)16-6-5-15/h1-2,7H,3-4,6,8,14H2,(H,16,17).
What are the key properties of 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide?
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide has a molecular weight of 312.17 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 63050980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).