N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide

C16H24BrNO — CID 114149427

IUPACN-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide
SMILESCc1ccc(CCC(=O)NCC(C)(C)CCBr)cc1
InChIInChI=1S/C16H24BrNO/c1-13-4-6-14(7-5-13)8-9-15(19)18-12-16(2,3)10-11-17/h4-7H,8-12H2,1-3H3,(H,18,19)
InChIKeyGREDAUGNOSNXNY-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.86
Rot. Bonds7

About N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide

N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide (PubChem CID 114149427) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide
PubChem CID114149427
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide
SMILESCc1ccc(CCC(=O)NCC(C)(C)CCBr)cc1
InChIInChI=1S/C16H24BrNO/c1-13-4-6-14(7-5-13)8-9-15(19)18-12-16(2,3)10-11-17/h4-7H,8-12H2,1-3H3,(H,18,19)
InChIKeyGREDAUGNOSNXNY-UHFFFAOYSA-N
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.86
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-bromo-2,2-dimethylbutyl)-3-(3-methylphenyl)propanamide
CID 114149455
N-(3-chloro-2,2-dimethylpropyl)-3-(4-methylphenyl)propanamide
CID 115364619
N-(2,3-dihydroxy-2-methylpropyl)-3-(4-methylphenyl)propanamide
CID 66171129
3-(4-ethylphenyl)-N-(4-hydroxy-2,2-dimethylbutyl)propanamide
CID 103772275
N-(4-bromo-2,2-dimethylbutyl)-2-(3-methylphenyl)acetamide
CID 114149387
N-(2,2-dimethylpropyl)-4-(4-methylphenyl)butanamide
CID 177221343
N-(3-amino-2,2-dimethylpropyl)-3-(4-ethylphenyl)propanamide
CID 115271070
N-(4-bromo-2,2-dimethylbutyl)-2-(4-methoxyphenyl)acetamide
CID 114149390
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 111506397
3-(4-aminophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 115357817
2-[3-(4-methylphenyl)propanoylamino]acetic acid
CID 43354539
N-(3-chloro-2,2-dimethylpropyl)-3-phenylpropanamide
CID 115364651

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide (CID 114149427) is N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide is Cc1ccc(CCC(=O)NCC(C)(C)CCBr)cc1.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide?
The InChIKey is GREDAUGNOSNXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-13-4-6-14(7-5-13)8-9-15(19)18-12-16(2,3)10-11-17/h4-7H,8-12H2,1-3H3,(H,18,19).
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide?
N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide has a molecular weight of 326.28 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 114149427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).