2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide

C13H28N2OS — CID 113266963

IUPAC2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide
SMILESCCSCCC(C)NC(=O)C(CN)CC(C)C
InChIInChI=1S/C13H28N2OS/c1-5-17-7-6-11(4)15-13(16)12(9-14)8-10(2)3/h10-12H,5-9,14H2,1-4H3,(H,15,16)
InChIKeyIQWASBGWTIRULW-UHFFFAOYSA-N
MW260.45 g/mol
LogP2.26
Rot. Bonds9

About 2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide

2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide (PubChem CID 113266963) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide
PubChem CID113266963
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide
SMILESCCSCCC(C)NC(=O)C(CN)CC(C)C
InChIInChI=1S/C13H28N2OS/c1-5-17-7-6-11(4)15-13(16)12(9-14)8-10(2)3/h10-12H,5-9,14H2,1-4H3,(H,15,16)
InChIKeyIQWASBGWTIRULW-UHFFFAOYSA-N
XLogP2.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylsulfanylbutan-2-yl)-2-methylpropanamide
CID 115662209
2-amino-N-(4-ethylsulfanylbutan-2-yl)butanamide
CID 115734470
2-amino-N-(4-ethylsulfanylbutan-2-yl)acetamide
CID 115734463
(2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide
CID 103833178
3-amino-N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethylpropanamide
CID 115740019
2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
CID 104768118
N-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine
CID 115725466
N-(4-methylpentan-2-yl)-2-propylpentanamide
CID 173327827
2-(aminomethyl)-4-methyl-N-(3-methylsulfanylbutyl)pentanamide
CID 115739021
3-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylbutanamide
CID 115740017
2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid
CID 18433984
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid
CID 18433987

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide?
The IUPAC name of 2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide (CID 113266963) is 2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide.
What is the SMILES notation for 2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide?
The canonical SMILES for 2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide is CCSCCC(C)NC(=O)C(CN)CC(C)C.
What is the InChIKey of 2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide?
The InChIKey is IQWASBGWTIRULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-5-17-7-6-11(4)15-13(16)12(9-14)8-10(2)3/h10-12H,5-9,14H2,1-4H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide?
2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide has a molecular weight of 260.45 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide is sourced from PubChem (CID 113266963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).