N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide

C13H20N2OS — CID 43615751

IUPACN-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide
SMILESCCCCSCC(=O)Nc1cc(N)ccc1C
InChIInChI=1S/C13H20N2OS/c1-3-4-7-17-9-13(16)15-12-8-11(14)6-5-10(12)2/h5-6,8H,3-4,7,9,14H2,1-2H3,(H,15,16)
InChIKeyBBJJOLQKGAPFOC-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.05
Rot. Bonds6

About N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide

N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide (PubChem CID 43615751) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide
PubChem CID43615751
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC NameN-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide
SMILESCCCCSCC(=O)Nc1cc(N)ccc1C
InChIInChI=1S/C13H20N2OS/c1-3-4-7-17-9-13(16)15-12-8-11(14)6-5-10(12)2/h5-6,8H,3-4,7,9,14H2,1-2H3,(H,15,16)
InChIKeyBBJJOLQKGAPFOC-UHFFFAOYSA-N
XLogP3.05
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-methylphenyl)-2-(3-hydroxypropylsulfanyl)acetamide
CID 66115840
N-(5-amino-2-fluorophenyl)-2-pentylsulfanylacetamide
CID 107748522
N-(4-amino-2-chlorophenyl)-2-pentylsulfanylacetamide
CID 107748600
N-(3-aminophenyl)-2-butylsulfanylacetamide
CID 43615706
N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide
CID 66114935
N-(4-amino-2-methoxyphenyl)-2-pentylsulfanylacetamide
CID 107748558
N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61025006
4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid
CID 43350956
2-(3-aminopropylsulfanyl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 66216831
N'-(5-amino-2-methylphenyl)-N-propylpentanediamide
CID 120568724
N-(5-amino-2-methylphenyl)-2-[methyl(pentyl)amino]acetamide
CID 43294488
N-(5-amino-2-methylphenyl)-2-pentoxyacetamide;hydrochloride
CID 120568568

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide (CID 43615751) is N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide is CCCCSCC(=O)Nc1cc(N)ccc1C.
What is the InChIKey of N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide?
The InChIKey is BBJJOLQKGAPFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-4-7-17-9-13(16)15-12-8-11(14)6-5-10(12)2/h5-6,8H,3-4,7,9,14H2,1-2H3,(H,15,16).
What are the key properties of N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide?
N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide has a molecular weight of 252.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide is sourced from PubChem (CID 43615751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).