N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide

C14H21BrN2OS — CID 119496004

IUPACN-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
SMILESCc1cc(SCC(=O)NCCC(C)N)c(C)cc1Br
InChIInChI=1S/C14H21BrN2OS/c1-9-7-13(10(2)6-12(9)15)19-8-14(18)17-5-4-11(3)16/h6-7,11H,4-5,8,16H2,1-3H3,(H,17,18)
InChIKeyQJJHORXUJJFAJZ-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.01
Rot. Bonds6

About N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide

N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide (PubChem CID 119496004) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
PubChem CID119496004
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC NameN-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
SMILESCc1cc(SCC(=O)NCCC(C)N)c(C)cc1Br
InChIInChI=1S/C14H21BrN2OS/c1-9-7-13(10(2)6-12(9)15)19-8-14(18)17-5-4-11(3)16/h6-7,11H,4-5,8,16H2,1-3H3,(H,17,18)
InChIKeyQJJHORXUJJFAJZ-UHFFFAOYSA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide
CID 38202282
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 27743350
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 78784613
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701663
N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 120506834
2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid
CID 65219184
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 43418672
N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 51162015
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2626406
ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate
CID 42963849
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 43357537

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide?
The IUPAC name of N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide (CID 119496004) is N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide?
The canonical SMILES for N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide is Cc1cc(SCC(=O)NCCC(C)N)c(C)cc1Br.
What is the InChIKey of N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide?
The InChIKey is QJJHORXUJJFAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-9-7-13(10(2)6-12(9)15)19-8-14(18)17-5-4-11(3)16/h6-7,11H,4-5,8,16H2,1-3H3,(H,17,18).
What are the key properties of N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide?
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide has a molecular weight of 345.31 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide is sourced from PubChem (CID 119496004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).