N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide

C16H24BrNO — CID 107156726

IUPACN-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide
SMILESCC(C)(C)CC(Br)CNC(=O)CCc1ccccc1
InChIInChI=1S/C16H24BrNO/c1-16(2,3)11-14(17)12-18-15(19)10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,19)
InChIKeyMYYJHIRVVUECOZ-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.94
Rot. Bonds6

About N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide

N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide (PubChem CID 107156726) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide
PubChem CID107156726
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide
SMILESCC(C)(C)CC(Br)CNC(=O)CCc1ccccc1
InChIInChI=1S/C16H24BrNO/c1-16(2,3)11-14(17)12-18-15(19)10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,19)
InChIKeyMYYJHIRVVUECOZ-UHFFFAOYSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.94
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-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide
CID 107156685
N-(2,2-dimethylpropyl)-3-phenylpropanamide
CID 100801997
N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide
CID 107156998
N-(2-bromo-2-cyclopropylethyl)-3-phenylpropanamide
CID 114315834
N-[(2S)-2-hydroxy-2-phenylethyl]-3-phenylpropanamide
CID 93032888
N-(2-bromo-4,4-dimethylpentyl)-3,3-dimethylbutanamide
CID 107156617
N-(2-cyanopropyl)-3-phenylpropanamide
CID 62651466
N-(2-bromo-4,4-dimethylpentyl)-2-(3,4-dimethylphenyl)acetamide
CID 107156584
N-(3-chloro-2,2-dimethylpropyl)-3-phenylpropanamide
CID 115364651
methyl 2-(3-phenylpropanoylamino)acetate
CID 3927875
3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
CID 66001727
N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide
CID 114308268

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide (CID 107156726) is N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide is CC(C)(C)CC(Br)CNC(=O)CCc1ccccc1.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide?
The InChIKey is MYYJHIRVVUECOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-16(2,3)11-14(17)12-18-15(19)10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,19).
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide?
N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide has a molecular weight of 326.28 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide is sourced from PubChem (CID 107156726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).