1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine

C16H33NO3S — CID 116768268

IUPAC1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine
SMILESCCOC1(C(CCCS(=O)(=O)CC)NC)CCCC(C)C1
InChIInChI=1S/C16H33NO3S/c1-5-20-16(11-7-9-14(3)13-16)15(17-4)10-8-12-21(18,19)6-2/h14-15,17H,5-13H2,1-4H3
InChIKeyXJFOCZHVXJZOKP-UHFFFAOYSA-N
MW319.51 g/mol
LogP2.77
Rot. Bonds9

About 1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine

1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine (PubChem CID 116768268) has the molecular formula C16H33NO3S and a molecular weight of 319.51 g/mol. Its IUPAC name is 1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine
PubChem CID116768268
Molecular FormulaC16H33NO3S
Molecular Weight319.51 g/mol
Exact Mass319.22
IUPAC Name1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine
SMILESCCOC1(C(CCCS(=O)(=O)CC)NC)CCCC(C)C1
InChIInChI=1S/C16H33NO3S/c1-5-20-16(11-7-9-14(3)13-16)15(17-4)10-8-12-21(18,19)6-2/h14-15,17H,5-13H2,1-4H3
InChIKeyXJFOCZHVXJZOKP-UHFFFAOYSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-N-[2-(3,3,5-trimethylcyclohexyl)oxyethyl]thiolan-3-amine
CID 62597295
N-[2-(3-ethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine
CID 64256629
N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine
CID 64728846
[1-(3-Ethylsulfonylpropoxy)-3-methylcyclohexyl]methanamine
CID 65093651
N-methyl-1-(3-methylsulfonylcyclohexyl)-2-propoxyethanamine
CID 80062226
2-ethoxy-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine
CID 80063250
2-methoxy-N,2-dimethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine
CID 80071476
N-ethyl-2-methoxy-2-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine
CID 80071583
2-ethoxy-N-methyl-1-(3-methylsulfonylcyclohexyl)ethanamine
CID 80071702
2-methoxy-2-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylpropan-1-amine
CID 80071706
1-(2-methyloxan-2-yl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 80683480
N-methyl-1-(2-methyloxan-2-yl)-4-methylsulfonylbutan-1-amine
CID 80683824

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The IUPAC name of 1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine (CID 116768268) is 1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine.
What is the SMILES notation for 1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The canonical SMILES for 1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine is CCOC1(C(CCCS(=O)(=O)CC)NC)CCCC(C)C1.
What is the InChIKey of 1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The InChIKey is XJFOCZHVXJZOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3S/c1-5-20-16(11-7-9-14(3)13-16)15(17-4)10-8-12-21(18,19)6-2/h14-15,17H,5-13H2,1-4H3.
What are the key properties of 1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine has a molecular weight of 319.51 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine is sourced from PubChem (CID 116768268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).