N-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide

C13H18N2O2S — CID 79326272

IUPACN-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide
SMILESNc1ccc(NC(=O)CCCSC2COC2)cc1
InChIInChI=1S/C13H18N2O2S/c14-10-3-5-11(6-4-10)15-13(16)2-1-7-18-12-8-17-9-12/h3-6,12H,1-2,7-9,14H2,(H,15,16)
InChIKeyZDFABXPIGQXQQD-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.12
Rot. Bonds6

About N-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide

N-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide (PubChem CID 79326272) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide
PubChem CID79326272
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide
SMILESNc1ccc(NC(=O)CCCSC2COC2)cc1
InChIInChI=1S/C13H18N2O2S/c14-10-3-5-11(6-4-10)15-13(16)2-1-7-18-12-8-17-9-12/h3-6,12H,1-2,7-9,14H2,(H,15,16)
InChIKeyZDFABXPIGQXQQD-UHFFFAOYSA-N
XLogP2.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide
CID 79326511
4-amino-N-(4-aminophenyl)butanamide
CID 90105668
N-(4-aminophenyl)-4-pentylsulfanylbutanamide
CID 107748509
N-(4-aminophenyl)-4-morpholin-4-ylbutanamide
CID 16779642
N-(4-aminophenyl)-4-[methyl(oxolan-3-yl)amino]butanamide
CID 82732033
N-(4-aminophenyl)-4-(oxan-4-yloxy)butanamide
CID 61289162
4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline
CID 79326828
N-(4-aminophenyl)-4-(3,5-dioxomorpholin-4-yl)butanamide
CID 61312691
N-(4-aminophenyl)-4-(oxan-4-ylmethoxy)butanamide
CID 62383127
N-[4-(4-aminophenyl)phenyl]pentanamide
CID 90390735
N-(4-aminophenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 28555537
N-(4-aminophenyl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butanamide
CID 30057783

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide?
The IUPAC name of N-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide (CID 79326272) is N-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide.
What is the SMILES notation for N-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide?
The canonical SMILES for N-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide is Nc1ccc(NC(=O)CCCSC2COC2)cc1.
What is the InChIKey of N-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide?
The InChIKey is ZDFABXPIGQXQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c14-10-3-5-11(6-4-10)15-13(16)2-1-7-18-12-8-17-9-12/h3-6,12H,1-2,7-9,14H2,(H,15,16).
What are the key properties of N-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide?
N-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide has a molecular weight of 266.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-4-(oxetan-3-ylsulfanyl)butanamide is sourced from PubChem (CID 79326272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).