1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine

C12H26N2O2S — CID 65073233

IUPAC1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine
SMILESCCN1CCCC(NCCCS(C)(=O)=O)CC1
InChIInChI=1S/C12H26N2O2S/c1-3-14-9-4-6-12(7-10-14)13-8-5-11-17(2,15)16/h12-13H,3-11H2,1-2H3
InChIKeyLXVCYCLTDBAOMC-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.89
Rot. Bonds6

About 1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine

1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine (PubChem CID 65073233) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine.

Molecular Properties

Compound Name1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine
PubChem CID65073233
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine
SMILESCCN1CCCC(NCCCS(C)(=O)=O)CC1
InChIInChI=1S/C12H26N2O2S/c1-3-14-9-4-6-12(7-10-14)13-8-5-11-17(2,15)16/h12-13H,3-11H2,1-2H3
InChIKeyLXVCYCLTDBAOMC-UHFFFAOYSA-N
XLogP0.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[3-[(1-ethylazepan-4-yl)amino]propyl]methanesulfonamide
CID 65073766
1-ethyl-N-(2-ethylsulfonylethyl)piperidin-4-amine
CID 115716494
1-ethyl-N-pent-4-ynylazepan-4-amine
CID 106220583
2-[(1-ethylazepan-4-yl)amino]ethanol
CID 65074439
3-[(1-ethylazepan-4-yl)amino]propanoic acid
CID 65074143
N-ethyl-N-[3-[(1-ethylpiperidin-4-yl)amino]propyl]methanesulfonamide
CID 54903580
1-ethyl-N-(3-pyrazol-1-ylpropyl)azepan-4-amine
CID 113412467
4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine
CID 65080083
4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine
CID 65083791
N-(2-methylsulfonylethyl)-1-propylpiperidin-4-amine
CID 60920378
N-(2-butoxyethyl)-1-ethylazepan-4-amine
CID 65073819
1-methylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidin-4-amine
CID 61493973

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine?
The IUPAC name of 1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine (CID 65073233) is 1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine.
What is the SMILES notation for 1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine?
The canonical SMILES for 1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine is CCN1CCCC(NCCCS(C)(=O)=O)CC1.
What is the InChIKey of 1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine?
The InChIKey is LXVCYCLTDBAOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-3-14-9-4-6-12(7-10-14)13-8-5-11-17(2,15)16/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine?
1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine has a molecular weight of 262.42 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine is sourced from PubChem (CID 65073233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).