N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide

C15H21Br2NO — CID 107867835

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide
SMILESCCC(CBr)(CBr)NC(=O)CCc1cccc(C)c1
InChIInChI=1S/C15H21Br2NO/c1-3-15(10-16,11-17)18-14(19)8-7-13-6-4-5-12(2)9-13/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyAZUPOFLGEYAYSZ-UHFFFAOYSA-N
MW391.15 g/mol
LogP3.98
Rot. Bonds7

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide (PubChem CID 107867835) has the molecular formula C15H21Br2NO and a molecular weight of 391.15 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide
PubChem CID107867835
Molecular FormulaC15H21Br2NO
Molecular Weight391.15 g/mol
Exact Mass389.00
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide
SMILESCCC(CBr)(CBr)NC(=O)CCc1cccc(C)c1
InChIInChI=1S/C15H21Br2NO/c1-3-15(10-16,11-17)18-14(19)8-7-13-6-4-5-12(2)9-13/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyAZUPOFLGEYAYSZ-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.15
LogP ≤ 53.98
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-[3-(hydroxymethyl)pentan-3-yl]-3-(3-methylphenyl)propanamide
CID 62521751
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(3-bromophenyl)acetamide
CID 114010943
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(3-methylphenyl)propanamide
CID 62366573
N-(4-bromo-2,2-dimethylbutyl)-3-(3-methylphenyl)propanamide
CID 114149455
N-[3-(bromomethyl)pentan-3-yl]-2-(3-bromophenyl)acetamide
CID 113275793
N-(3-bromopropyl)-3-(3-methylphenyl)propanamide
CID 62365535
N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(3-methylphenyl)propanamide
CID 76941527
3-(3-methylphenyl)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82726212
N-(1-bromo-2-methylpropan-2-yl)-2-(3-methylphenyl)acetamide
CID 114307937
N-(6-bromohexyl)-3-(3-methylphenyl)propanamide
CID 114008578
N-(5-bromopentan-2-yl)-3-(3-methylphenyl)propanamide
CID 113276046
N'-[3-(3-methylphenyl)propanoyl]cyclopropanecarbohydrazide
CID 51276836

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide (CID 107867835) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide is CCC(CBr)(CBr)NC(=O)CCc1cccc(C)c1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide?
The InChIKey is AZUPOFLGEYAYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO/c1-3-15(10-16,11-17)18-14(19)8-7-13-6-4-5-12(2)9-13/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide has a molecular weight of 391.15 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 107867835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).