N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide

C16H24BrNO — CID 114153222

IUPACN-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide
SMILESCCC(C)(CCBr)NC(=O)CCCc1ccccc1
InChIInChI=1S/C16H24BrNO/c1-3-16(2,12-13-17)18-15(19)11-7-10-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,18,19)
InChIKeyKVRBFVKQQLUVQA-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.08
Rot. Bonds8

About N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide

N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide (PubChem CID 114153222) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide
PubChem CID114153222
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide
SMILESCCC(C)(CCBr)NC(=O)CCCc1ccccc1
InChIInChI=1S/C16H24BrNO/c1-3-16(2,12-13-17)18-15(19)11-7-10-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,18,19)
InChIKeyKVRBFVKQQLUVQA-UHFFFAOYSA-N
XLogP4.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.08
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

5-bromo-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 107910587
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide
CID 61120224
2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid
CID 65261163
3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid
CID 75429166
2-methyl-2-[4-(4-propylphenyl)butanoylamino]propanoic acid
CID 82224505
N-(1-bromo-3-methylpentan-3-yl)-2-naphthalen-1-ylacetamide
CID 106169006
2-cyclopropyl-2-(4-phenylbutanoylamino)propanoic acid
CID 43341227
7,7-dimethyl-1-phenyloctan-4-one
CID 105093400
(Z)-N-(1-hydroxy-3-methylpentan-3-yl)-3-methyl-5-phenylpent-2-enamide
CID 110002498
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid
CID 81370076
N-methyl-4-[4-(4-phenylbutyl)phenyl]butanamide
CID 58974296

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide (CID 114153222) is N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide is CCC(C)(CCBr)NC(=O)CCCc1ccccc1.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide?
The InChIKey is KVRBFVKQQLUVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-3-16(2,12-13-17)18-15(19)11-7-10-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,18,19).
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide?
N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide has a molecular weight of 326.28 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide is sourced from PubChem (CID 114153222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).