N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide

C13H28N2OS — CID 119571110

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide
SMILESCCC(CC)(CN)NC(=O)CSCCC(C)C
InChIInChI=1S/C13H28N2OS/c1-5-13(6-2,10-14)15-12(16)9-17-8-7-11(3)4/h11H,5-10,14H2,1-4H3,(H,15,16)
InChIKeyHAJXUQJCZGFKPI-UHFFFAOYSA-N
MW260.45 g/mol
LogP2.40
Rot. Bonds9

About N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide

N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide (PubChem CID 119571110) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide
PubChem CID119571110
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide
SMILESCCC(CC)(CN)NC(=O)CSCCC(C)C
InChIInChI=1S/C13H28N2OS/c1-5-13(6-2,10-14)15-12(16)9-17-8-7-11(3)4/h11H,5-10,14H2,1-4H3,(H,15,16)
InChIKeyHAJXUQJCZGFKPI-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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-[3-(aminomethyl)pentan-3-yl]-2-propylsulfanylacetamide
CID 119569993
N-(1-amino-2-methylpropan-2-yl)-2-(3-methylbutylsulfanyl)acetamide;hydrochloride
CID 119524067
N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide
CID 119569293
N-(1-amino-2,3-dimethylbutan-2-yl)-2-propylsulfanylacetamide
CID 119606876
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethylpentanamide
CID 119572055
N-[3-(aminomethyl)pentan-3-yl]-3-methylsulfanylpropanamide;hydrochloride
CID 119571336
N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119570488
N-(1-aminohexan-2-yl)-2-(3-methylbutylsulfanyl)acetamide;hydrochloride
CID 119667683
N-[3-(aminomethyl)pentan-3-yl]-2-phenylsulfanylacetamide
CID 63887570
2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid
CID 119249698
N-[3-(aminomethyl)pentan-3-yl]-3-propan-2-yloxypropanamide;hydrochloride
CID 119569284
2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 115731057

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide (CID 119571110) is N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide is CCC(CC)(CN)NC(=O)CSCCC(C)C.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide?
The InChIKey is HAJXUQJCZGFKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-5-13(6-2,10-14)15-12(16)9-17-8-7-11(3)4/h11H,5-10,14H2,1-4H3,(H,15,16).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide?
N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide has a molecular weight of 260.45 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide is sourced from PubChem (CID 119571110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).