N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide

C15H22BrNO — CID 80665156

IUPACN-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide
SMILESCC(C)N(CCBr)C(=O)CCCc1ccccc1
InChIInChI=1S/C15H22BrNO/c1-13(2)17(12-11-16)15(18)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyJTLGYQXILHMFOP-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.64
Rot. Bonds7

About N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide

N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide (PubChem CID 80665156) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide
PubChem CID80665156
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC NameN-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide
SMILESCC(C)N(CCBr)C(=O)CCCc1ccccc1
InChIInChI=1S/C15H22BrNO/c1-13(2)17(12-11-16)15(18)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyJTLGYQXILHMFOP-UHFFFAOYSA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
N-(2-bromoethyl)-4-phenyl-N-propylbutanamide
CID 80660803
N-methyl-4-phenyl-N-propan-2-ylbutanamide
CID 78884220
N-(2-bromoethyl)-N-propan-2-ylnonanamide
CID 80665371
N-(3-hydroxybutyl)-N-methyl-4-phenylbutanamide
CID 111695751
2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid
CID 142214418
N-(1-hydroxypropan-2-yl)-N-methyl-4-phenylbutanamide
CID 113337561
N-(1-aminopropan-2-yl)-N-methyl-4-phenylbutanamide
CID 112701398
N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 67159905
3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60831754
N-(2-methoxyethyl)-N-(2-methylpropyl)-4-phenylbutanamide
CID 78876109
N-(2-chloroethyl)-N-methyl-4-phenylbutanamide
CID 63391707

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide?
The IUPAC name of N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide (CID 80665156) is N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide.
What is the SMILES notation for N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide?
The canonical SMILES for N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide is CC(C)N(CCBr)C(=O)CCCc1ccccc1.
What is the InChIKey of N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide?
The InChIKey is JTLGYQXILHMFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-13(2)17(12-11-16)15(18)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide?
N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide has a molecular weight of 312.25 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 80665156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).