2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide

C14H18BrN3O — CID 75517588

IUPAC2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide
SMILESCC(C)(C)N(CC(N)=O)Cc1ccc(C#N)cc1Br
InChIInChI=1S/C14H18BrN3O/c1-14(2,3)18(9-13(17)19)8-11-5-4-10(7-16)6-12(11)15/h4-6H,8-9H2,1-3H3,(H2,17,19)
InChIKeyUNZAETNEOBNFFC-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.41
Rot. Bonds4

About 2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide

2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide (PubChem CID 75517588) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide.

Molecular Properties

Compound Name2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide
PubChem CID75517588
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide
SMILESCC(C)(C)N(CC(N)=O)Cc1ccc(C#N)cc1Br
InChIInChI=1S/C14H18BrN3O/c1-14(2,3)18(9-13(17)19)8-11-5-4-10(7-16)6-12(11)15/h4-6H,8-9H2,1-3H3,(H2,17,19)
InChIKeyUNZAETNEOBNFFC-UHFFFAOYSA-N
XLogP2.41
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide?
The IUPAC name of 2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide (CID 75517588) is 2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide.
What is the SMILES notation for 2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide?
The canonical SMILES for 2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide is CC(C)(C)N(CC(N)=O)Cc1ccc(C#N)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide?
The InChIKey is UNZAETNEOBNFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-14(2,3)18(9-13(17)19)8-11-5-4-10(7-16)6-12(11)15/h4-6H,8-9H2,1-3H3,(H2,17,19).
What are the key properties of 2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide?
2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide has a molecular weight of 324.22 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide is sourced from PubChem (CID 75517588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).