1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine

C12H26N2O2S — CID 79560223

IUPAC1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine
SMILESCC(CC1CCCCCN1)NCCS(C)(=O)=O
InChIInChI=1S/C12H26N2O2S/c1-11(13-8-9-17(2,15)16)10-12-6-4-3-5-7-14-12/h11-14H,3-10H2,1-2H3
InChIKeyCAZBDGIZDIEIPR-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.93
Rot. Bonds6

About 1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine

1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine (PubChem CID 79560223) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine.

Molecular Properties

Compound Name1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine
PubChem CID79560223
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine
SMILESCC(CC1CCCCCN1)NCCS(C)(=O)=O
InChIInChI=1S/C12H26N2O2S/c1-11(13-8-9-17(2,15)16)10-12-6-4-3-5-7-14-12/h11-14H,3-10H2,1-2H3
InChIKeyCAZBDGIZDIEIPR-UHFFFAOYSA-N
XLogP0.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide
CID 106336117
N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide
CID 106333370
methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate
CID 79560294
N-[1-(azepan-2-yl)propan-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 79552895
N-(1-piperidin-2-ylpropan-2-yl)but-3-yn-1-amine
CID 79538896
N-[1-(azepan-2-yl)propan-2-yl]-2-methylpropan-1-amine
CID 79553512
N-(2-cyclohexylethyl)-1-pyrrolidin-2-ylpropan-2-amine
CID 79541429
1-(azepan-2-yl)-N-[2-(azepan-1-yl)ethyl]propan-2-amine
CID 79560062
2-methylsulfonyl-N-(piperidin-2-ylmethyl)ethanamine
CID 84686147
4-(1-piperidin-2-ylpropan-2-ylamino)butan-1-ol
CID 106840824
1-piperidin-2-yl-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine
CID 79549233
N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine
CID 79560965

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine?
The IUPAC name of 1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine (CID 79560223) is 1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine.
What is the SMILES notation for 1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine?
The canonical SMILES for 1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine is CC(CC1CCCCCN1)NCCS(C)(=O)=O.
What is the InChIKey of 1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine?
The InChIKey is CAZBDGIZDIEIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-11(13-8-9-17(2,15)16)10-12-6-4-3-5-7-14-12/h11-14H,3-10H2,1-2H3.
What are the key properties of 1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine?
1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine has a molecular weight of 262.42 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine is sourced from PubChem (CID 79560223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).