N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide

C13H20N2O2S — CID 66114935

IUPACN-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide
SMILESCc1ccc(N)cc1NC(=O)CCSCCCO
InChIInChI=1S/C13H20N2O2S/c1-10-3-4-11(14)9-12(10)15-13(17)5-8-18-7-2-6-16/h3-4,9,16H,2,5-8,14H2,1H3,(H,15,17)
InChIKeyWPWQODZPKKBTAU-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.02
Rot. Bonds7

About N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide

N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide (PubChem CID 66114935) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide
PubChem CID66114935
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide
SMILESCc1ccc(N)cc1NC(=O)CCSCCCO
InChIInChI=1S/C13H20N2O2S/c1-10-3-4-11(14)9-12(10)15-13(17)5-8-18-7-2-6-16/h3-4,9,16H,2,5-8,14H2,1H3,(H,15,17)
InChIKeyWPWQODZPKKBTAU-UHFFFAOYSA-N
XLogP2.02
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-methylphenyl)-2-(3-hydroxypropylsulfanyl)acetamide
CID 66115840
methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate
CID 43617765
N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61025006
N-(5-amino-2-methylphenyl)-3-(2-methylbutylsulfanyl)propanamide
CID 107748913
N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide
CID 43615751
N-(5-amino-2-methylphenyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide;hydrochloride
CID 120568294
N-(5-amino-2-methylphenyl)-4-[2-hydroxyethyl(methyl)amino]butanamide
CID 54879460
7-amino-N-(5-amino-2-methylphenyl)heptanamide
CID 122081266
N-(5-amino-2-methoxyphenyl)-4-(2-hydroxyethylsulfanyl)butanamide
CID 43617487
N-(4-amino-2-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide
CID 43617467
N-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide
CID 28533558
N'-(5-amino-2-methylphenyl)-N-propylpentanediamide
CID 120568724

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide (CID 66114935) is N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide is Cc1ccc(N)cc1NC(=O)CCSCCCO.
What is the InChIKey of N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide?
The InChIKey is WPWQODZPKKBTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10-3-4-11(14)9-12(10)15-13(17)5-8-18-7-2-6-16/h3-4,9,16H,2,5-8,14H2,1H3,(H,15,17).
What are the key properties of N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide?
N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide has a molecular weight of 268.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide is sourced from PubChem (CID 66114935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).