2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide

C13H15BrN2O — CID 107903592

IUPAC2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide
SMILESCC(Br)C(=O)Nc1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C13H15BrN2O/c1-9(14)12(17)16-11-6-4-10(5-7-11)13(2,3)8-15/h4-7,9H,1-3H3,(H,16,17)
InChIKeySSGLQIONUUHBOZ-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.21
Rot. Bonds3

About 2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide

2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide (PubChem CID 107903592) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide
PubChem CID107903592
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide
SMILESCC(Br)C(=O)Nc1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C13H15BrN2O/c1-9(14)12(17)16-11-6-4-10(5-7-11)13(2,3)8-15/h4-7,9H,1-3H3,(H,16,17)
InChIKeySSGLQIONUUHBOZ-UHFFFAOYSA-N
XLogP3.21
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide
CID 61172106
N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 86885722
2-bromo-N-[4-(carbamoylamino)phenyl]propanamide
CID 107903880
N-(4-aminophenyl)-2-bromopropanamide
CID 57300084
2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide
CID 107903873
2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941581
N-[4-(2-cyanopropan-2-yl)phenyl]-2-(prop-2-enylamino)acetamide
CID 79285468
6-amino-N-[4-(2-cyanopropan-2-yl)phenyl]hexanamide
CID 43699716
1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea
CID 86899617
N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide
CID 54416588
N-[4-(2-cyanopropan-2-yl)phenyl]-3-hydroxy-4-methylbenzamide
CID 122136192
2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile
CID 102868301

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide?
The IUPAC name of 2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide (CID 107903592) is 2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide.
What is the SMILES notation for 2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide?
The canonical SMILES for 2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide is CC(Br)C(=O)Nc1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of 2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide?
The InChIKey is SSGLQIONUUHBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-9(14)12(17)16-11-6-4-10(5-7-11)13(2,3)8-15/h4-7,9H,1-3H3,(H,16,17).
What are the key properties of 2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide?
2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide has a molecular weight of 295.18 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide is sourced from PubChem (CID 107903592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).