3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide

C16H20N2OS — CID 104502837

IUPAC3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide
SMILESCc1cscc1CNC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C16H20N2OS/c1-11(13-3-5-15(17)6-4-13)7-16(19)18-8-14-10-20-9-12(14)2/h3-6,9-11H,7-8,17H2,1-2H3,(H,18,19)
InChIKeyVJLMDNPVQVXOCE-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.45
Rot. Bonds5

About 3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide

3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide (PubChem CID 104502837) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide
PubChem CID104502837
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide
SMILESCc1cscc1CNC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C16H20N2OS/c1-11(13-3-5-15(17)6-4-13)7-16(19)18-8-14-10-20-9-12(14)2/h3-6,9-11H,7-8,17H2,1-2H3,(H,18,19)
InChIKeyVJLMDNPVQVXOCE-UHFFFAOYSA-N
XLogP3.45
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide?
The IUPAC name of 3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide (CID 104502837) is 3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide is Cc1cscc1CNC(=O)CC(C)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide?
The InChIKey is VJLMDNPVQVXOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-11(13-3-5-15(17)6-4-13)7-16(19)18-8-14-10-20-9-12(14)2/h3-6,9-11H,7-8,17H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide?
3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide has a molecular weight of 288.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-[(4-methylthiophen-3-yl)methyl]butanamide is sourced from PubChem (CID 104502837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).