N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide

C18H20BrNO — CID 114308268

IUPACN-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NCC(Br)c2ccccc2)c1
InChIInChI=1S/C18H20BrNO/c1-14-6-5-7-15(12-14)10-11-18(21)20-13-17(19)16-8-3-2-4-9-16/h2-9,12,17H,10-11,13H2,1H3,(H,20,21)
InChIKeyCPKDFVXSSZRMKX-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.18
Rot. Bonds6

About N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide

N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide (PubChem CID 114308268) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide
PubChem CID114308268
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC NameN-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NCC(Br)c2ccccc2)c1
InChIInChI=1S/C18H20BrNO/c1-14-6-5-7-15(12-14)10-11-18(21)20-13-17(19)16-8-3-2-4-9-16/h2-9,12,17H,10-11,13H2,1H3,(H,20,21)
InChIKeyCPKDFVXSSZRMKX-UHFFFAOYSA-N
XLogP4.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.18
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

2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid
CID 66165783
(2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid
CID 114006419
N-(2-bromo-2-phenylethyl)-3-(2-methylphenyl)propanamide
CID 114308227
N-[2-(methylamino)propyl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 120832068
2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanamide
CID 114152434
N-[(2R)-2-(4-chlorophenyl)-2-methoxyethyl]-3-(3-methylphenyl)propanamide
CID 95777310
N-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-3-(3-methylphenyl)propanamide
CID 95777311
N-(2-amino-2-oxo-1-phenylethyl)-3-(3-methylphenyl)propanamide
CID 51315397
N-(2-chloro-1-phenylethyl)-3-(3-methylphenyl)propanamide
CID 114300070
N-(3-bromopropyl)-3-(3-methylphenyl)propanamide
CID 62365535
N-(3-aminobutyl)-3-(3-methylphenyl)propanamide;hydrochloride
CID 119494888
3-(3-methylphenyl)-N-(2-methylsulfonylethyl)propanamide
CID 47327011

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide?
The IUPAC name of N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide (CID 114308268) is N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide is Cc1cccc(CCC(=O)NCC(Br)c2ccccc2)c1.
What is the InChIKey of N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide?
The InChIKey is CPKDFVXSSZRMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-14-6-5-7-15(12-14)10-11-18(21)20-13-17(19)16-8-3-2-4-9-16/h2-9,12,17H,10-11,13H2,1H3,(H,20,21).
What are the key properties of N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide?
N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide has a molecular weight of 346.27 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 114308268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).