2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide

C13H18BrNO — CID 62855844

IUPAC2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide
SMILESCCC(Br)C(=O)NCCc1cccc(C)c1
InChIInChI=1S/C13H18BrNO/c1-3-12(14)13(16)15-8-7-11-6-4-5-10(2)9-11/h4-6,9,12H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyWDLADVAZWVIDEK-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.83
Rot. Bonds5

About 2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide

2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide (PubChem CID 62855844) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide
PubChem CID62855844
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide
SMILESCCC(Br)C(=O)NCCc1cccc(C)c1
InChIInChI=1S/C13H18BrNO/c1-3-12(14)13(16)15-8-7-11-6-4-5-10(2)9-11/h4-6,9,12H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyWDLADVAZWVIDEK-UHFFFAOYSA-N
XLogP2.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.83
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

(2S)-2-bromo-N-(2-phenylethyl)butanamide
CID 51659927
2-chloro-N-[2-(3-methylphenyl)ethyl]propanamide
CID 62314292
(2R)-2-amino-3-methyl-N-[2-(3-methylphenyl)ethyl]butanamide
CID 79013185
2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide
CID 76939266
(2S)-2-amino-3,3-dimethyl-N-[2-(3-methylphenyl)ethyl]butanamide
CID 62315395
(2R)-2-bromo-N-[2-(4-chlorophenyl)ethyl]butanamide
CID 92864169
2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide
CID 62855223
1-cyano-N-[2-(3-methylphenyl)ethyl]formamide
CID 115172562
2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107769442
2-bromo-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62315224
3-(methylamino)-N-[2-(3-methylphenyl)ethyl]butanamide
CID 110838222
2-(aminomethyl)-2-ethyl-N-[2-(3-methylphenyl)ethyl]butanamide
CID 62312850

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide?
The IUPAC name of 2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide (CID 62855844) is 2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide.
What is the SMILES notation for 2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide?
The canonical SMILES for 2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide is CCC(Br)C(=O)NCCc1cccc(C)c1.
What is the InChIKey of 2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide?
The InChIKey is WDLADVAZWVIDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-3-12(14)13(16)15-8-7-11-6-4-5-10(2)9-11/h4-6,9,12H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide?
2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide has a molecular weight of 284.20 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide is sourced from PubChem (CID 62855844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).