N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide

C15H21BrN2O2 — CID 62855176

IUPACN-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide
SMILESCCC(Br)C(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H21BrN2O2/c1-5-12(16)13(19)17-10-6-8-11(9-7-10)18-14(20)15(2,3)4/h6-9,12H,5H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyZKYCGFVUUIPTLG-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.78
Rot. Bonds4

About N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide

N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide (PubChem CID 62855176) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide
PubChem CID62855176
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC NameN-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide
SMILESCCC(Br)C(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H21BrN2O2/c1-5-12(16)13(19)17-10-6-8-11(9-7-10)18-14(20)15(2,3)4/h6-9,12H,5H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyZKYCGFVUUIPTLG-UHFFFAOYSA-N
XLogP3.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-bromophenyl)butanamide
CID 25219718
(2S)-2-bromo-N-(4-ethylphenyl)butanamide
CID 51659893
2,2-dimethyl-N-[4-(2-methylpentan-3-yl)phenyl]propanamide
CID 126512777
2-bromo-N-(4-butylphenyl)butanamide
CID 63463837
(2R)-2-bromo-N-(4-sulfamoylphenyl)butanamide
CID 94883529
N-[4-(2-bromo-3-methylbutyl)phenyl]-2,2-dimethylpropanamide
CID 82259470
(2R)-N-[4-(acetylsulfamoyl)phenyl]-2-bromobutanamide
CID 95970135
N-[4-[(3-amino-2-methylpropanoyl)amino]phenyl]-2,2-dimethylpropanamide
CID 62668929
2-bromo-N-(4-phenoxyphenyl)butanamide
CID 63463042
(2S)-2-bromo-N-(4-butoxyphenyl)butanamide
CID 95970141
2,2-dimethyl-N-[4-[(2S)-2-methylbutanoyl]phenyl]propanamide
CID 97135002
(2R)-2-amino-N-[4-(2,2-dimethylpropanoylamino)phenyl]-3-methylbutanamide
CID 79011946

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide (CID 62855176) is N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide is CCC(Br)C(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide?
The InChIKey is ZKYCGFVUUIPTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-5-12(16)13(19)17-10-6-8-11(9-7-10)18-14(20)15(2,3)4/h6-9,12H,5H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide?
N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide has a molecular weight of 341.25 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 62855176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).