N-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide

C16H27N3OS — CID 115985357

IUPACN-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide
SMILESCCC(CSC)N(C)C(C)C(=O)Nc1cc(N)ccc1C
InChIInChI=1S/C16H27N3OS/c1-6-14(10-21-5)19(4)12(3)16(20)18-15-9-13(17)8-7-11(15)2/h7-9,12,14H,6,10,17H2,1-5H3,(H,18,20)
InChIKeySZNUAOZRICVNEI-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.98
Rot. Bonds7

About N-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide

N-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide (PubChem CID 115985357) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide
PubChem CID115985357
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC NameN-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide
SMILESCCC(CSC)N(C)C(C)C(=O)Nc1cc(N)ccc1C
InChIInChI=1S/C16H27N3OS/c1-6-14(10-21-5)19(4)12(3)16(20)18-15-9-13(17)8-7-11(15)2/h7-9,12,14H,6,10,17H2,1-5H3,(H,18,20)
InChIKeySZNUAOZRICVNEI-UHFFFAOYSA-N
XLogP2.98
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-chlorophenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide
CID 115985399
N-(5-amino-2-methylphenyl)-2-[methyl(2-methylsulfonylethyl)amino]propanamide
CID 79843396
N-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide
CID 115985413
N-(5-amino-2-methylphenyl)-2-propylsulfinylpropanamide
CID 61302835
N-(5-amino-2-methylphenyl)-4-[butan-2-yl(methyl)amino]butanamide
CID 43272550
N-(5-amino-2-methoxyphenyl)-2-[1-methoxypropan-2-yl(methyl)amino]propanamide
CID 61449940
N-(5-amino-2-methylphenyl)-3-(2-methylbutylsulfanyl)propanamide
CID 107748913
N-(5-amino-2-methylphenyl)-2-methylsulfonylpropanamide
CID 61024834
N-(5-amino-2-methylphenyl)-2-phenylsulfanylpropanamide
CID 43187416
N-[2-(aminomethyl)phenyl]-2-[methyl(pentan-3-yl)amino]propanamide
CID 43570705
5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656623
3-[[2-(5-amino-2-methylanilino)-2-oxoethyl]-methylamino]-N,2-dimethylpropanamide
CID 106914827

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide (CID 115985357) is N-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide is CCC(CSC)N(C)C(C)C(=O)Nc1cc(N)ccc1C.
What is the InChIKey of N-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide?
The InChIKey is SZNUAOZRICVNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-6-14(10-21-5)19(4)12(3)16(20)18-15-9-13(17)8-7-11(15)2/h7-9,12,14H,6,10,17H2,1-5H3,(H,18,20).
What are the key properties of N-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide?
N-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide has a molecular weight of 309.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide is sourced from PubChem (CID 115985357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).