2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide

C14H20BrNOS — CID 43346484

IUPAC2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
SMILESCSc1ccc(CN(C)C(=O)C(Br)C(C)C)cc1
InChIInChI=1S/C14H20BrNOS/c1-10(2)13(15)14(17)16(3)9-11-5-7-12(18-4)8-6-11/h5-8,10,13H,9H2,1-4H3
InChIKeyPGIUQDBPIDJPNK-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.79
Rot. Bonds5

About 2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide

2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide (PubChem CID 43346484) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
PubChem CID43346484
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
SMILESCSc1ccc(CN(C)C(=O)C(Br)C(C)C)cc1
InChIInChI=1S/C14H20BrNOS/c1-10(2)13(15)14(17)16(3)9-11-5-7-12(18-4)8-6-11/h5-8,10,13H,9H2,1-4H3
InChIKeyPGIUQDBPIDJPNK-UHFFFAOYSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 43211718
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789
4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide
CID 54875292
2-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-phenylacetamide
CID 110879948
(2R)-2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-phenylacetamide
CID 61163105
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
CID 115141410
4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 42904951
2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide
CID 60937787
2,2,2-trifluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62734863
3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
CID 115192806
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196
N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 43616405

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The IUPAC name of 2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide (CID 43346484) is 2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide.
What is the SMILES notation for 2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The canonical SMILES for 2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide is CSc1ccc(CN(C)C(=O)C(Br)C(C)C)cc1.
What is the InChIKey of 2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The InChIKey is PGIUQDBPIDJPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-10(2)13(15)14(17)16(3)9-11-5-7-12(18-4)8-6-11/h5-8,10,13H,9H2,1-4H3.
What are the key properties of 2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide?
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide has a molecular weight of 330.29 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide is sourced from PubChem (CID 43346484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).