N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide

C14H22N2O2S — CID 66102876

IUPACN-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
SMILESCc1c(N)cccc1NC(=O)CCSCC(C)CO
InChIInChI=1S/C14H22N2O2S/c1-10(8-17)9-19-7-6-14(18)16-13-5-3-4-12(15)11(13)2/h3-5,10,17H,6-9,15H2,1-2H3,(H,16,18)
InChIKeyOFSDREHRRBFKOM-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.27
Rot. Bonds7

About N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide

N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide (PubChem CID 66102876) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
PubChem CID66102876
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
SMILESCc1c(N)cccc1NC(=O)CCSCC(C)CO
InChIInChI=1S/C14H22N2O2S/c1-10(8-17)9-19-7-6-14(18)16-13-5-3-4-12(15)11(13)2/h3-5,10,17H,6-9,15H2,1-2H3,(H,16,18)
InChIKeyOFSDREHRRBFKOM-UHFFFAOYSA-N
XLogP2.27
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.27
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-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide
CID 113373810
N-(3-amino-2-methylphenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide
CID 115985430
N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide
CID 28979227
N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide
CID 63119327
N-(3-amino-2-methylphenyl)-3-(dimethylamino)propanamide
CID 16792974
N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide
CID 61286429
N-(4-amino-2-methoxyphenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutanamide
CID 66103319
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392
N-(2-aminophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide
CID 62771444
N-(5-amino-2-methylphenyl)-3-(2-methylbutylsulfanyl)propanamide
CID 107748913
N-(3-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 28995274
N-(3-amino-2-methylphenyl)-4-phenylbutanamide
CID 28939602

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The IUPAC name of N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide (CID 66102876) is N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide.
What is the SMILES notation for N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The canonical SMILES for N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide is Cc1c(N)cccc1NC(=O)CCSCC(C)CO.
What is the InChIKey of N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The InChIKey is OFSDREHRRBFKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10(8-17)9-19-7-6-14(18)16-13-5-3-4-12(15)11(13)2/h3-5,10,17H,6-9,15H2,1-2H3,(H,16,18).
What are the key properties of N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide has a molecular weight of 282.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide is sourced from PubChem (CID 66102876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).