N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide

C13H17BrClNO — CID 53268048

IUPACN-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide
SMILESCC(C)(C)c1ccc(NC(=O)CCCl)c(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-13(2,3)9-4-5-11(10(14)8-9)16-12(17)6-7-15/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyWATUWJBSWANPPF-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.31
Rot. Bonds3

About N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide

N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide (PubChem CID 53268048) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide.

Molecular Properties

Compound NameN-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide
PubChem CID53268048
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide
SMILESCC(C)(C)c1ccc(NC(=O)CCCl)c(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-13(2,3)9-4-5-11(10(14)8-9)16-12(17)6-7-15/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyWATUWJBSWANPPF-UHFFFAOYSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4-chlorophenyl)-3-chloropropanamide
CID 81264246
N-(2-bromo-4-tert-butylphenyl)-2-(2-bromophenoxy)acetamide
CID 53268539
N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide
CID 53268058
N-(2-bromo-4-chlorophenyl)-4-chlorobutanamide
CID 81263840
N-(2-bromo-4-tert-butylphenyl)-2-chlorobenzamide
CID 53268072
N-(2-bromo-4-ethylphenyl)-4-chlorobutanamide
CID 53268191
N-(2-bromo-4-butylphenyl)-3-(4-tert-butylphenyl)propanamide
CID 53267643
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2-bromo-5-chlorophenyl)-3-chloropropanamide
CID 81263666
4-(2-bromo-4-tert-butylphenoxy)-N-(2-bromo-4-butylphenyl)butanamide
CID 53267642
3-chloro-N-[2-(3-chloropropanoylamino)-4-methylphenyl]propanamide
CID 3509027
N-(2-bromo-4-tert-butylphenyl)-2-(4-propylphenoxy)acetamide
CID 53268422

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide?
The IUPAC name of N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide (CID 53268048) is N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide.
What is the SMILES notation for N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide?
The canonical SMILES for N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide is CC(C)(C)c1ccc(NC(=O)CCCl)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide?
The InChIKey is WATUWJBSWANPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-13(2,3)9-4-5-11(10(14)8-9)16-12(17)6-7-15/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide?
N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide has a molecular weight of 318.64 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide is sourced from PubChem (CID 53268048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).