4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide

C13H20N2OS — CID 115157210

IUPAC4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide
SMILESCSc1ccc(NC(=O)CC(C)(C)CN)cc1
InChIInChI=1S/C13H20N2OS/c1-13(2,9-14)8-12(16)15-10-4-6-11(17-3)7-5-10/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKeyXQCVYDWSGVBFOO-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.72
Rot. Bonds5

About 4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide

4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide (PubChem CID 115157210) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide
PubChem CID115157210
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide
SMILESCSc1ccc(NC(=O)CC(C)(C)CN)cc1
InChIInChI=1S/C13H20N2OS/c1-13(2,9-14)8-12(16)15-10-4-6-11(17-3)7-5-10/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKeyXQCVYDWSGVBFOO-UHFFFAOYSA-N
XLogP2.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3,3-dimethyl-N-(4-propylphenyl)butanamide
CID 115157180
4-amino-N-(4-methylsulfanylphenyl)butanamide;hydrochloride
CID 119273782
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
4-hydroxy-N-(4-methylsulfanylphenyl)butanamide
CID 79204834
N'-(4-methylsulfanylphenyl)butanediamide
CID 142651980
4-amino-3-methoxy-N-(4-methylsulfanylphenyl)butanamide;hydrochloride
CID 120587425
2-amino-2-methyl-N-(4-methylsulfanylphenyl)propanamide
CID 61265174
2,2-dimethyl-N'-(4-methylsulfanylphenyl)butane-1,4-diamine
CID 115204721
2-amino-2-ethyl-N-(4-methylsulfanylphenyl)butanamide
CID 79809132
2-(4-acetamidophenyl)sulfanyl-N-(4-methylsulfanylphenyl)acetamide
CID 42154208
3-amino-3-methyl-N-(4-propan-2-ylsulfanylphenyl)butanamide
CID 115154849
2-amino-2-methyl-N-(4-methylsulfanylphenyl)pentanamide
CID 60848568

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide?
The IUPAC name of 4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide (CID 115157210) is 4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide.
What is the SMILES notation for 4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide?
The canonical SMILES for 4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide is CSc1ccc(NC(=O)CC(C)(C)CN)cc1.
What is the InChIKey of 4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide?
The InChIKey is XQCVYDWSGVBFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-13(2,9-14)8-12(16)15-10-4-6-11(17-3)7-5-10/h4-7H,8-9,14H2,1-3H3,(H,15,16).
What are the key properties of 4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide?
4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide has a molecular weight of 252.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide is sourced from PubChem (CID 115157210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).