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

C16H24BrNO — CID 114149455

IUPACN-(4-bromo-2,2-dimethylbutyl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NCC(C)(C)CCBr)c1
InChIInChI=1S/C16H24BrNO/c1-13-5-4-6-14(11-13)7-8-15(19)18-12-16(2,3)9-10-17/h4-6,11H,7-10,12H2,1-3H3,(H,18,19)
InChIKeyFGLNVJLMYGRWDB-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.86
Rot. Bonds7

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

N-(4-bromo-2,2-dimethylbutyl)-3-(3-methylphenyl)propanamide (PubChem CID 114149455) 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-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-3-(3-methylphenyl)propanamide
PubChem CID114149455
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NCC(C)(C)CCBr)c1
InChIInChI=1S/C16H24BrNO/c1-13-5-4-6-14(11-13)7-8-15(19)18-12-16(2,3)9-10-17/h4-6,11H,7-10,12H2,1-3H3,(H,18,19)
InChIKeyFGLNVJLMYGRWDB-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)-2-(3-methylphenyl)acetamide
CID 114149387
N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide
CID 114149427
N-(3-bromopropyl)-3-(3-methylphenyl)propanamide
CID 62365535
N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-methylphenyl)acetamide
CID 103772365
N-(6-bromohexyl)-3-(3-methylphenyl)propanamide
CID 114008578
N-(4-bromo-2,2-dimethylbutyl)-2-(3-chlorophenyl)acetamide
CID 106143575
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide
CID 107867835
N-(5-hydroxy-2,2-dimethylpentyl)-2-(3-methylphenyl)acetamide
CID 103899612
3-(3-methylphenyl)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82726212
N-(4-hydroxybutyl)-3-(3-methylphenyl)propanamide
CID 106843245
N-(5-bromopentan-2-yl)-3-(3-methylphenyl)propanamide
CID 113276046
2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid
CID 66165783

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-3-(3-methylphenyl)propanamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-3-(3-methylphenyl)propanamide (CID 114149455) is N-(4-bromo-2,2-dimethylbutyl)-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-3-(3-methylphenyl)propanamide is Cc1cccc(CCC(=O)NCC(C)(C)CCBr)c1.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-3-(3-methylphenyl)propanamide?
The InChIKey is FGLNVJLMYGRWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-13-5-4-6-14(11-13)7-8-15(19)18-12-16(2,3)9-10-17/h4-6,11H,7-10,12H2,1-3H3,(H,18,19).
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-3-(3-methylphenyl)propanamide?
N-(4-bromo-2,2-dimethylbutyl)-3-(3-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-(3-methylphenyl)propanamide is sourced from PubChem (CID 114149455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).