N-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide

C16H24BrNO — CID 113274924

IUPACN-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)NC(CBr)CC(C)C
InChIInChI=1S/C16H24BrNO/c1-12(2)10-15(11-17)18-16(19)9-8-14-7-5-4-6-13(14)3/h4-7,12,15H,8-11H2,1-3H3,(H,18,19)
InChIKeyNYKXMXKHQZAZGO-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.85
Rot. Bonds7

About N-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide

N-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide (PubChem CID 113274924) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide
PubChem CID113274924
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)NC(CBr)CC(C)C
InChIInChI=1S/C16H24BrNO/c1-12(2)10-15(11-17)18-16(19)9-8-14-7-5-4-6-13(14)3/h4-7,12,15H,8-11H2,1-3H3,(H,18,19)
InChIKeyNYKXMXKHQZAZGO-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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

3-(2-aminophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 107272981
3-(2-methylphenyl)-N-(2-methylpropyl)propanamide
CID 63283832
(2R)-3-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79011047
3-(2-chlorophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61246362
N-(1-bromobutan-2-yl)-2-(2-methylphenyl)acetamide
CID 114307554
N-(3-bromopropyl)-3-(2-methylphenyl)propanamide
CID 62365536
N-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide
CID 76941661
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
(2R)-5-amino-2-[3-(2-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 107830087
N-(1-bromo-2-methylpropan-2-yl)-3-(2-methylphenyl)propanamide
CID 114307883
N-(1-bromopropan-2-yl)-N-methyl-3-(2-methylphenyl)propanamide
CID 104555951
N-(1-bromo-4-methylpentan-2-yl)-2-(2,3-difluorophenyl)acetamide
CID 114311830

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide?
The IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide (CID 113274924) is N-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide is Cc1ccccc1CCC(=O)NC(CBr)CC(C)C.
What is the InChIKey of N-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide?
The InChIKey is NYKXMXKHQZAZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-12(2)10-15(11-17)18-16(19)9-8-14-7-5-4-6-13(14)3/h4-7,12,15H,8-11H2,1-3H3,(H,18,19).
What are the key properties of N-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide?
N-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide has a molecular weight of 326.28 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 113274924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).