N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide

C13H28N2OS — CID 119666195

IUPACN-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide
SMILESCCCCSC(C)C(=O)NC(CN)CCCC
InChIInChI=1S/C13H28N2OS/c1-4-6-8-12(10-14)15-13(16)11(3)17-9-7-5-2/h11-12H,4-10,14H2,1-3H3,(H,15,16)
InChIKeyODIMKOJFUWLHDF-UHFFFAOYSA-N
MW260.45 g/mol
LogP2.54
Rot. Bonds10

About N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide

N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide (PubChem CID 119666195) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide
PubChem CID119666195
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC NameN-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide
SMILESCCCCSC(C)C(=O)NC(CN)CCCC
InChIInChI=1S/C13H28N2OS/c1-4-6-8-12(10-14)15-13(16)11(3)17-9-7-5-2/h11-12H,4-10,14H2,1-3H3,(H,15,16)
InChIKeyODIMKOJFUWLHDF-UHFFFAOYSA-N
XLogP2.54
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 52.54
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-[(2S)-1-aminohexan-2-yl]-2,3-dimethylbutanamide
CID 171627931
(2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid
CID 119193958
methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate
CID 134037896
N-(1-aminohexan-2-yl)-2-(3-methylbutylsulfanyl)acetamide;hydrochloride
CID 119667683
3-(1-aminohexan-2-yl)-1,1-dimethylurea
CID 80697976
(2S)-2-[[(2S)-2-butylsulfanylpropanoyl]amino]-N,N-dimethylpropanamide
CID 97027657
N-(1-aminohexan-2-yl)-3-methylpentanamide
CID 114875681
N-(3-aminobutyl)-2-butylsulfanylpropanamide;hydrochloride
CID 119496430
N-(1-aminohexan-2-yl)-2-methylsulfanyl-2-phenylacetamide
CID 119667243
2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide
CID 66226979
2-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]sulfanylacetamide;hydrochloride
CID 119668001
N-(1-amino-4-methylpentan-2-yl)-2-ethylhexanamide
CID 55243513

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide?
The IUPAC name of N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide (CID 119666195) is N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide.
What is the SMILES notation for N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide?
The canonical SMILES for N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide is CCCCSC(C)C(=O)NC(CN)CCCC.
What is the InChIKey of N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide?
The InChIKey is ODIMKOJFUWLHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-4-6-8-12(10-14)15-13(16)11(3)17-9-7-5-2/h11-12H,4-10,14H2,1-3H3,(H,15,16).
What are the key properties of N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide?
N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide has a molecular weight of 260.45 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide is sourced from PubChem (CID 119666195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).