N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide

C14H22N2O2S — CID 61304225

IUPACN-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide
SMILESCc1c(N)cccc1NC(=O)CCS(=O)C(C)(C)C
InChIInChI=1S/C14H22N2O2S/c1-10-11(15)6-5-7-12(10)16-13(17)8-9-19(18)14(2,3)4/h5-7H,8-9,15H2,1-4H3,(H,16,17)
InChIKeyAAQYJSJRIHPZTI-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.45
Rot. Bonds4

About N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide

N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide (PubChem CID 61304225) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide.

Molecular Properties

Compound NameN-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide
PubChem CID61304225
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide
SMILESCc1c(N)cccc1NC(=O)CCS(=O)C(C)(C)C
InChIInChI=1S/C14H22N2O2S/c1-10-11(15)6-5-7-12(10)16-13(17)8-9-19(18)14(2,3)4/h5-7H,8-9,15H2,1-4H3,(H,16,17)
InChIKeyAAQYJSJRIHPZTI-UHFFFAOYSA-N
XLogP2.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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-(3-amino-2-methylphenyl)-3-pentylsulfinylpropanamide
CID 107753558
N-(3-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 28995274
N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide
CID 61286429
N-(3-amino-2-methylphenyl)-3-(dimethylamino)propanamide
CID 16792974
N-(3-amino-2-methylphenyl)-4-(2-methylbutan-2-yloxy)butanamide
CID 28995516
N-(3-amino-2-methylphenyl)-4-phenylbutanamide
CID 28939602
N-(3-amino-2-methylphenyl)-3-(2,6-dimethylphenoxy)propanamide
CID 16783456
N-(3-amino-2-methylphenyl)-2-(3-bromophenyl)sulfinylacetamide
CID 62805167
N-(3-amino-2-methylphenyl)-4-propoxybutanamide
CID 43247848
(3-amino-2-methylphenyl)urea
CID 16770559
N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide
CID 113373810

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide?
The IUPAC name of N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide (CID 61304225) is N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide.
What is the SMILES notation for N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide?
The canonical SMILES for N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide is Cc1c(N)cccc1NC(=O)CCS(=O)C(C)(C)C.
What is the InChIKey of N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide?
The InChIKey is AAQYJSJRIHPZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-11(15)6-5-7-12(10)16-13(17)8-9-19(18)14(2,3)4/h5-7H,8-9,15H2,1-4H3,(H,16,17).
What are the key properties of N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide?
N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide has a molecular weight of 282.41 g/mol, XLogP of 2.45, 4 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)-3-tert-butylsulfinylpropanamide is sourced from PubChem (CID 61304225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).