2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide

C13H21N3OS — CID 113473702

IUPAC2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide
SMILESCCSCCN(CC(N)=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H21N3OS/c1-2-18-8-7-16(10-13(15)17)9-11-3-5-12(14)6-4-11/h3-6H,2,7-10,14H2,1H3,(H2,15,17)
InChIKeyHMTBCRRDQBMOHV-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.31
Rot. Bonds8

About 2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide

2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide (PubChem CID 113473702) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide
PubChem CID113473702
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide
SMILESCCSCCN(CC(N)=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H21N3OS/c1-2-18-8-7-16(10-13(15)17)9-11-3-5-12(14)6-4-11/h3-6H,2,7-10,14H2,1H3,(H2,15,17)
InChIKeyHMTBCRRDQBMOHV-UHFFFAOYSA-N
XLogP1.31
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.31
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

2-[(4-aminophenyl)methyl-(2-propan-2-yloxyethyl)amino]acetamide
CID 61485337
2-[(4-aminophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]acetamide
CID 43384149
4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide
CID 63890364
2-[(4-aminophenyl)methyl-[2-oxo-2-(propylamino)ethyl]amino]acetamide
CID 43461145
2-[(4-aminophenyl)methyl-(3-cyano-3-methylbutyl)amino]acetamide
CID 65253078
3-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 62628056
2-[(4-aminophenyl)methyl-(2,2-difluoroethyl)amino]acetamide
CID 54939182
2-[(4-aminophenyl)methyl-(thiophen-3-ylmethyl)amino]acetamide
CID 43646268
2-[ethyl-[(4-hydroxyphenyl)methyl]amino]acetamide
CID 88657725
2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide
CID 43459558
3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82326759
2-[(4-aminophenyl)methyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetamide
CID 61487456

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide?
The IUPAC name of 2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide (CID 113473702) is 2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide.
What is the SMILES notation for 2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide?
The canonical SMILES for 2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide is CCSCCN(CC(N)=O)Cc1ccc(N)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide?
The InChIKey is HMTBCRRDQBMOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-18-8-7-16(10-13(15)17)9-11-3-5-12(14)6-4-11/h3-6H,2,7-10,14H2,1H3,(H2,15,17).
What are the key properties of 2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide?
2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide has a molecular weight of 267.40 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide is sourced from PubChem (CID 113473702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).