N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide

C14H21ClN2OS — CID 107749068

IUPACN-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide
SMILESCC(C)CCSCCC(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C14H21ClN2OS/c1-10(2)5-7-19-8-6-14(18)17-13-4-3-11(16)9-12(13)15/h3-4,9-10H,5-8,16H2,1-2H3,(H,17,18)
InChIKeyHMCZSIMJSZAYGS-UHFFFAOYSA-N
MW300.85 g/mol
LogP4.03
Rot. Bonds7

About N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide

N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide (PubChem CID 107749068) has the molecular formula C14H21ClN2OS and a molecular weight of 300.85 g/mol. Its IUPAC name is N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide
PubChem CID107749068
Molecular FormulaC14H21ClN2OS
Molecular Weight300.85 g/mol
Exact Mass300.11
IUPAC NameN-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide
SMILESCC(C)CCSCCC(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C14H21ClN2OS/c1-10(2)5-7-19-8-6-14(18)17-13-4-3-11(16)9-12(13)15/h3-4,9-10H,5-8,16H2,1-2H3,(H,17,18)
InChIKeyHMCZSIMJSZAYGS-UHFFFAOYSA-N
XLogP4.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-amino-2-chlorophenyl)-4-methylpentanamide
CID 28776887
N-(4-amino-2-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide
CID 43617467
N-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide
CID 107770520
N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide
CID 30053679
N-(4-amino-2-chlorophenyl)-2-(3-methylbutylsulfinyl)acetamide
CID 107753895
1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea
CID 127574183
N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide
CID 114003499
N-(4-amino-2-chlorophenyl)-2-methylsulfinylacetamide
CID 61287457
N-(4-amino-2-chlorophenyl)-4-(dipropylamino)butanamide
CID 16778958
N-(4-amino-2-chlorophenyl)-4-[ethyl(methyl)amino]butanamide
CID 43262963
N-(4-amino-2-chlorophenyl)-2-pentylsulfanylacetamide
CID 107748600
methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate
CID 43617765

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide?
The IUPAC name of N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide (CID 107749068) is N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide.
What is the SMILES notation for N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide?
The canonical SMILES for N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide is CC(C)CCSCCC(=O)Nc1ccc(N)cc1Cl.
What is the InChIKey of N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide?
The InChIKey is HMCZSIMJSZAYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-10(2)5-7-19-8-6-14(18)17-13-4-3-11(16)9-12(13)15/h3-4,9-10H,5-8,16H2,1-2H3,(H,17,18).
What are the key properties of N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide?
N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide has a molecular weight of 300.85 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide is sourced from PubChem (CID 107749068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).