N-(4-bromobutan-2-yl)-3-phenylpropanamide

C13H18BrNO — CID 83178672

IUPACN-(4-bromobutan-2-yl)-3-phenylpropanamide
SMILESCC(CCBr)NC(=O)CCc1ccccc1
InChIInChI=1S/C13H18BrNO/c1-11(9-10-14)15-13(16)8-7-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16)
InChIKeyWVWRMOZEDYTRSP-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.91
Rot. Bonds6

About N-(4-bromobutan-2-yl)-3-phenylpropanamide

N-(4-bromobutan-2-yl)-3-phenylpropanamide (PubChem CID 83178672) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-3-phenylpropanamide
PubChem CID83178672
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC NameN-(4-bromobutan-2-yl)-3-phenylpropanamide
SMILESCC(CCBr)NC(=O)CCc1ccccc1
InChIInChI=1S/C13H18BrNO/c1-11(9-10-14)15-13(16)8-7-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16)
InChIKeyWVWRMOZEDYTRSP-UHFFFAOYSA-N
XLogP2.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.91
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,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
N-tert-butyl-4-(3-phenylpropanoylamino)pentanamide
CID 145021408
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 95901327
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-phenylpropanamide
CID 51948784
N-(1-cyanopropan-2-yl)-3-phenylpropanamide
CID 62089584
4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate
CID 2223864
3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 4172358
N-(5-bromopentan-2-yl)-3-(3-methylphenyl)propanamide
CID 113276046
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-3-phenylpropanamide?
The IUPAC name of N-(4-bromobutan-2-yl)-3-phenylpropanamide (CID 83178672) is N-(4-bromobutan-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-3-phenylpropanamide is CC(CCBr)NC(=O)CCc1ccccc1.
What is the InChIKey of N-(4-bromobutan-2-yl)-3-phenylpropanamide?
The InChIKey is WVWRMOZEDYTRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-11(9-10-14)15-13(16)8-7-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16).
What are the key properties of N-(4-bromobutan-2-yl)-3-phenylpropanamide?
N-(4-bromobutan-2-yl)-3-phenylpropanamide has a molecular weight of 284.20 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 83178672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).