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

C17H26BrNO — CID 107156685

IUPACN-(2-bromo-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)NCC(Br)CC(C)(C)C
InChIInChI=1S/C17H26BrNO/c1-13-7-5-6-8-14(13)9-10-16(20)19-12-15(18)11-17(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,19,20)
InChIKeyRZLPWNQCFFMPBF-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.24
Rot. Bonds6

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

N-(2-bromo-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide (PubChem CID 107156685) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide
PubChem CID107156685
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)NCC(Br)CC(C)(C)C
InChIInChI=1S/C17H26BrNO/c1-13-7-5-6-8-14(13)9-10-16(20)19-12-15(18)11-17(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,19,20)
InChIKeyRZLPWNQCFFMPBF-UHFFFAOYSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.24
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-bromopentyl)-3-(2-methylphenyl)propanamide
CID 113496509
N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide
CID 107156726
3-(2-methylphenyl)-N-(2-methylpropyl)propanamide
CID 63283832
N-(2-bromo-2-phenylethyl)-3-(2-methylphenyl)propanamide
CID 114308227
N-(2-bromo-4,4-dimethylpentyl)-2-(3,4-dimethylphenyl)acetamide
CID 107156584
N-(3-ethyl-2-hydroxypentyl)-3-(2-methylphenyl)propanamide
CID 103658237
N-(1-bromo-2-methylpropan-2-yl)-3-(2-methylphenyl)propanamide
CID 114307883
N-(3-bromopropyl)-3-(2-methylphenyl)propanamide
CID 62365536
N-(2-aminoethyl)-3-(2-methylphenyl)propanamide
CID 62367065
2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid
CID 3036184
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79793673

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide (CID 107156685) is N-(2-bromo-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide is Cc1ccccc1CCC(=O)NCC(Br)CC(C)(C)C.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide?
The InChIKey is RZLPWNQCFFMPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-13-7-5-6-8-14(13)9-10-16(20)19-12-15(18)11-17(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,19,20).
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide?
N-(2-bromo-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide has a molecular weight of 340.31 g/mol, XLogP of 4.24, 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-(2-methylphenyl)propanamide is sourced from PubChem (CID 107156685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).