N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide

C14H22N2O2S — CID 61286429

IUPACN-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide
SMILESCc1c(N)cccc1NC(=O)CCCS(=O)C(C)C
InChIInChI=1S/C14H22N2O2S/c1-10(2)19(18)9-5-8-14(17)16-13-7-4-6-12(15)11(13)3/h4,6-7,10H,5,8-9,15H2,1-3H3,(H,16,17)
InChIKeyHYDAGJYCVLSUSM-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.45
Rot. Bonds6

About N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide

N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide (PubChem CID 61286429) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide.

Molecular Properties

Compound NameN-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide
PubChem CID61286429
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide
SMILESCc1c(N)cccc1NC(=O)CCCS(=O)C(C)C
InChIInChI=1S/C14H22N2O2S/c1-10(2)19(18)9-5-8-14(17)16-13-7-4-6-12(15)11(13)3/h4,6-7,10H,5,8-9,15H2,1-3H3,(H,16,17)
InChIKeyHYDAGJYCVLSUSM-UHFFFAOYSA-N
XLogP2.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide
CID 61304602
N-(2-aminophenyl)-4-(3-methylbutan-2-ylsulfinyl)butanamide
CID 107753701
N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide
CID 61304225
N-(3-amino-2-methylphenyl)-3-pentylsulfinylpropanamide
CID 107753558
N-(3-amino-2-methylphenyl)-4-phenylbutanamide
CID 28939602
N-(5-amino-2-fluorophenyl)-4-propan-2-ylsulfinylbutanamide
CID 61286836
N-(3-amino-2-methylphenyl)-4-propoxybutanamide
CID 43247848
N-(3-amino-2-methylphenyl)-3-(dimethylamino)propanamide
CID 16792974
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-[1-cyclopropylethyl(methyl)amino]butanamide
CID 43568706
N-(3-amino-2-methylphenyl)-2-(2-methylbutylsulfinyl)acetamide
CID 107753806

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide?
The IUPAC name of N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide (CID 61286429) is N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide.
What is the SMILES notation for N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide?
The canonical SMILES for N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide is Cc1c(N)cccc1NC(=O)CCCS(=O)C(C)C.
What is the InChIKey of N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide?
The InChIKey is HYDAGJYCVLSUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10(2)19(18)9-5-8-14(17)16-13-7-4-6-12(15)11(13)3/h4,6-7,10H,5,8-9,15H2,1-3H3,(H,16,17).
What are the key properties of N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide?
N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide has a molecular weight of 282.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide is sourced from PubChem (CID 61286429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).