1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine

C15H32N2O2S — CID 79080747

IUPAC1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine
SMILESCCS(=O)(=O)CCCC(N)C1(N(C)C)CCCCCC1
InChIInChI=1S/C15H32N2O2S/c1-4-20(18,19)13-9-10-14(16)15(17(2)3)11-7-5-6-8-12-15/h14H,4-13,16H2,1-3H3
InChIKeyYTBJVMSRRTXAMB-UHFFFAOYSA-N
MW304.50 g/mol
LogP2.18
Rot. Bonds7

About 1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine

1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine (PubChem CID 79080747) has the molecular formula C15H32N2O2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine.

Molecular Properties

Compound Name1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine
PubChem CID79080747
Molecular FormulaC15H32N2O2S
Molecular Weight304.50 g/mol
Exact Mass304.22
IUPAC Name1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine
SMILESCCS(=O)(=O)CCCC(N)C1(N(C)C)CCCCCC1
InChIInChI=1S/C15H32N2O2S/c1-4-20(18,19)13-9-10-14(16)15(17(2)3)11-7-5-6-8-12-15/h14H,4-13,16H2,1-3H3
InChIKeyYTBJVMSRRTXAMB-UHFFFAOYSA-N
XLogP2.18
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine?
The IUPAC name of 1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine (CID 79080747) is 1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine.
What is the SMILES notation for 1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine?
The canonical SMILES for 1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine is CCS(=O)(=O)CCCC(N)C1(N(C)C)CCCCCC1.
What is the InChIKey of 1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine?
The InChIKey is YTBJVMSRRTXAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O2S/c1-4-20(18,19)13-9-10-14(16)15(17(2)3)11-7-5-6-8-12-15/h14H,4-13,16H2,1-3H3.
What are the key properties of 1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine?
1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine has a molecular weight of 304.50 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-4-ethylsulfonylbutyl)-N,N-dimethylcycloheptan-1-amine is sourced from PubChem (CID 79080747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).