2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride

C13H27ClN2OS — CID 119323608

IUPAC2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride
SMILESCCCC(N)C(=O)N1CCCCC(SCC)C1.Cl
InChIInChI=1S/C13H26N2OS.ClH/c1-3-7-12(14)13(16)15-9-6-5-8-11(10-15)17-4-2;/h11-12H,3-10,14H2,1-2H3;1H
InChIKeyZTQAWNKTEFXDBE-UHFFFAOYSA-N
MW294.89 g/mol
LogP2.67
Rot. Bonds5

About 2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride

2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride (PubChem CID 119323608) has the molecular formula C13H27ClN2OS and a molecular weight of 294.89 g/mol. Its IUPAC name is 2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride
PubChem CID119323608
Molecular FormulaC13H27ClN2OS
Molecular Weight294.89 g/mol
Exact Mass294.15
IUPAC Name2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride
SMILESCCCC(N)C(=O)N1CCCCC(SCC)C1.Cl
InChIInChI=1S/C13H26N2OS.ClH/c1-3-7-12(14)13(16)15-9-6-5-8-11(10-15)17-4-2;/h11-12H,3-10,14H2,1-2H3;1H
InChIKeyZTQAWNKTEFXDBE-UHFFFAOYSA-N
XLogP2.67
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.89
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride
CID 120989656
(2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119323592
2-amino-1-(azocan-1-yl)pentan-1-one;hydrochloride
CID 119264220
2-amino-1-(3-methylpiperidin-1-yl)pentan-1-one
CID 43649995
(2S)-2-amino-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 93318647
2-amino-1-(3-propylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 119337251
3-amino-1-(3-ethylsulfanylazepan-1-yl)propan-1-one
CID 119323587
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one
CID 43650387
1-[(2R)-2-aminopentanoyl]-N-methylpiperidine-3-carboxamide
CID 103796757
(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-aminopentan-1-one
CID 93371854
2-amino-1-(4-methylazepan-1-yl)pentan-1-one;hydrochloride
CID 119307771
2-amino-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pentan-1-one
CID 63167118

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride (CID 119323608) is 2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride is CCCC(N)C(=O)N1CCCCC(SCC)C1.Cl.
What is the InChIKey of 2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride?
The InChIKey is ZTQAWNKTEFXDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS.ClH/c1-3-7-12(14)13(16)15-9-6-5-8-11(10-15)17-4-2;/h11-12H,3-10,14H2,1-2H3;1H.
What are the key properties of 2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride?
2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride has a molecular weight of 294.89 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride is sourced from PubChem (CID 119323608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).