N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide

C14H20BrNO — CID 114310364

IUPACN-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(CCBr)cc1
InChIInChI=1S/C14H20BrNO/c1-14(2,3)10-13(17)16-12-6-4-11(5-7-12)8-9-15/h4-7H,8-10H2,1-3H3,(H,16,17)
InChIKeyBAEHTCPVRXNDQZ-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.00
Rot. Bonds4

About N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide

N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide (PubChem CID 114310364) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide
PubChem CID114310364
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC NameN-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(CCBr)cc1
InChIInChI=1S/C14H20BrNO/c1-14(2,3)10-13(17)16-12-6-4-11(5-7-12)8-9-15/h4-7H,8-10H2,1-3H3,(H,16,17)
InChIKeyBAEHTCPVRXNDQZ-UHFFFAOYSA-N
XLogP4.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.00
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-[4-(2-bromoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604146
N-(4-formylphenyl)-3,3-dimethylbutanamide
CID 106912209
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
N-[4-(2-bromoethyl)phenyl]-2-phenylacetamide
CID 114310172
3,3-dimethyl-N-[4-(propylaminomethyl)phenyl]butanamide
CID 106910360
3,3-dimethyl-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 26907229
4-amino-3,3-dimethyl-N-(4-propylphenyl)butanamide
CID 115157180
N-[4-(2-bromoethyl)phenyl]-2-(3,4-difluorophenyl)acetamide
CID 114310266
N-[4-(2-bromoethyl)phenyl]-2-(3,4-dichlorophenyl)acetamide
CID 114310214
N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide
CID 58078857
3-bromo-N-[4-(2-phenylethyl)phenyl]propanamide
CID 71583388
N-(3,4-difluorophenyl)-3,3-dimethylbutanamide
CID 842282

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide (CID 114310364) is N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(CCBr)cc1.
What is the InChIKey of N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide?
The InChIKey is BAEHTCPVRXNDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-14(2,3)10-13(17)16-12-6-4-11(5-7-12)8-9-15/h4-7H,8-10H2,1-3H3,(H,16,17).
What are the key properties of N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide?
N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 298.22 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 114310364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).