N-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide

C16H27N3OS — CID 115985413

IUPACN-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide
SMILESCSCC(C)N(C)CCCC(=O)Nc1cc(N)ccc1C
InChIInChI=1S/C16H27N3OS/c1-12-7-8-14(17)10-15(12)18-16(20)6-5-9-19(3)13(2)11-21-4/h7-8,10,13H,5-6,9,11,17H2,1-4H3,(H,18,20)
InChIKeyZGTQDCOFLBHNNS-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.98
Rot. Bonds8

About N-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide

N-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide (PubChem CID 115985413) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide
PubChem CID115985413
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC NameN-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide
SMILESCSCC(C)N(C)CCCC(=O)Nc1cc(N)ccc1C
InChIInChI=1S/C16H27N3OS/c1-12-7-8-14(17)10-15(12)18-16(20)6-5-9-19(3)13(2)11-21-4/h7-8,10,13H,5-6,9,11,17H2,1-4H3,(H,18,20)
InChIKeyZGTQDCOFLBHNNS-UHFFFAOYSA-N
XLogP2.98
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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-(5-amino-2-methylphenyl)-4-[butan-2-yl(methyl)amino]butanamide
CID 43272550
N-(4-aminophenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide
CID 115985414
N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61025006
N-(5-amino-2-methylphenyl)-4-(dipropylamino)butanamide
CID 16778780
N-(5-amino-2-methylphenyl)-4-[2-(dimethylamino)ethyl-methylamino]butanamide
CID 63695280
N-(5-amino-2-methylphenyl)-4-(dipropylamino)butanamide;dihydrochloride
CID 120569210
N-(5-amino-2-methylphenyl)-4-[2-hydroxyethyl(methyl)amino]butanamide
CID 54879460
N-(5-amino-2-methylphenyl)-3-[methyl(2-methylpropyl)amino]propanamide
CID 43271733
N-(5-amino-2-methoxyphenyl)-4-[1-hydroxypropan-2-yl(methyl)amino]butanamide
CID 104551240
N-(4-amino-2-methylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide
CID 43265362
N-(5-amino-2-methylphenyl)-3-(2-methylbutylsulfanyl)propanamide
CID 107748913
N-(5-amino-2-methoxyphenyl)-4-[methyl(propan-2-yl)amino]butanamide
CID 16785339

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide (CID 115985413) is N-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide is CSCC(C)N(C)CCCC(=O)Nc1cc(N)ccc1C.
What is the InChIKey of N-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide?
The InChIKey is ZGTQDCOFLBHNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-12-7-8-14(17)10-15(12)18-16(20)6-5-9-19(3)13(2)11-21-4/h7-8,10,13H,5-6,9,11,17H2,1-4H3,(H,18,20).
What are the key properties of N-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide?
N-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide has a molecular weight of 309.48 g/mol, XLogP of 2.98, 8 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)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide is sourced from PubChem (CID 115985413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).