2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide

C14H21BrN2OS — CID 66231248

IUPAC2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide
SMILESCCC(N)CSCC(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C14H21BrN2OS/c1-3-12(16)9-19-10-14(18)17(2)8-11-6-4-5-7-13(11)15/h4-7,12H,3,8-10,16H2,1-2H3
InChIKeyFGCJDGLUORFQAP-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.88
Rot. Bonds7

About 2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide

2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide (PubChem CID 66231248) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide
PubChem CID66231248
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide
SMILESCCC(N)CSCC(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C14H21BrN2OS/c1-3-12(16)9-19-10-14(18)17(2)8-11-6-4-5-7-13(11)15/h4-7,12H,3,8-10,16H2,1-2H3
InChIKeyFGCJDGLUORFQAP-UHFFFAOYSA-N
XLogP2.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide
CID 79683187
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
2-(2-aminobutylsulfanyl)-N-methyl-N-phenylacetamide
CID 66231060
N-[(2-bromophenyl)methyl]-N,3-dimethylbutanamide
CID 60630959
3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66136027
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
N-[(2-bromophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60641092
3-amino-N-[3-[(2-bromophenyl)methyl-methylamino]-3-oxopropyl]-2-methylbutanamide
CID 120500697
2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 31215204
(2R)-2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142225
2-amino-N-[(2-bromophenyl)methyl]-N,3,3-trimethylbutanamide
CID 76895271

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide (CID 66231248) is 2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide is CCC(N)CSCC(=O)N(C)Cc1ccccc1Br.
What is the InChIKey of 2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide?
The InChIKey is FGCJDGLUORFQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-3-12(16)9-19-10-14(18)17(2)8-11-6-4-5-7-13(11)15/h4-7,12H,3,8-10,16H2,1-2H3.
What are the key properties of 2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide?
2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide has a molecular weight of 345.31 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 66231248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).