2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide

C13H20N2O2S — CID 106308475

IUPAC2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
SMILESNc1ccc(CC(=O)NCCSCCCO)cc1
InChIInChI=1S/C13H20N2O2S/c14-12-4-2-11(3-5-12)10-13(17)15-6-9-18-8-1-7-16/h2-5,16H,1,6-10,14H2,(H,15,17)
InChIKeyRITZRTMPOQKEBP-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.04
Rot. Bonds8

About 2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide

2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide (PubChem CID 106308475) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
PubChem CID106308475
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
SMILESNc1ccc(CC(=O)NCCSCCCO)cc1
InChIInChI=1S/C13H20N2O2S/c14-12-4-2-11(3-5-12)10-13(17)15-6-9-18-8-1-7-16/h2-5,16H,1,6-10,14H2,(H,15,17)
InChIKeyRITZRTMPOQKEBP-UHFFFAOYSA-N
XLogP1.04
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.04
H-Bond Donors ≤ 53
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-[2-(3-hydroxypropylsulfanyl)ethyl]-2-naphthalen-2-ylacetamide
CID 103767492
N-(2-aminoethyl)-2-(4-aminophenyl)acetamide
CID 55032139
2-(3-fluoro-4-methoxyphenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 103800898
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenylpropanamide
CID 103767427
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-carboxamide
CID 106308533
2-(4-aminophenyl)-N-heptylacetamide
CID 54795787
2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 114171668
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(methoxymethyl)benzamide
CID 103767369
3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 114171675
2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 106308498
N-[3-(4-aminophenyl)propyl]-2-(4-chlorophenyl)acetamide
CID 39426671
2-(4-aminophenyl)-N-hex-5-ynylacetamide
CID 106208123

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide (CID 106308475) is 2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide is Nc1ccc(CC(=O)NCCSCCCO)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide?
The InChIKey is RITZRTMPOQKEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c14-12-4-2-11(3-5-12)10-13(17)15-6-9-18-8-1-7-16/h2-5,16H,1,6-10,14H2,(H,15,17).
What are the key properties of 2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide?
2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide has a molecular weight of 268.38 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 106308475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).