4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine

C15H31NO3S — CID 116769078

IUPAC4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine
SMILESCCS(=O)(=O)CCCC(N)C1(OC)CCC(C)(C)CC1
InChIInChI=1S/C15H31NO3S/c1-5-20(17,18)12-6-7-13(16)15(19-4)10-8-14(2,3)9-11-15/h13H,5-12,16H2,1-4H3
InChIKeyNBRCUHQAKJVUFY-UHFFFAOYSA-N
MW305.48 g/mol
LogP2.51
Rot. Bonds7

About 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine

4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine (PubChem CID 116769078) has the molecular formula C15H31NO3S and a molecular weight of 305.48 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine
PubChem CID116769078
Molecular FormulaC15H31NO3S
Molecular Weight305.48 g/mol
Exact Mass305.20
IUPAC Name4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine
SMILESCCS(=O)(=O)CCCC(N)C1(OC)CCC(C)(C)CC1
InChIInChI=1S/C15H31NO3S/c1-5-20(17,18)12-6-7-13(16)15(19-4)10-8-14(2,3)9-11-15/h13H,5-12,16H2,1-4H3
InChIKeyNBRCUHQAKJVUFY-UHFFFAOYSA-N
XLogP2.51
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methoxycyclopentyl)-4-methylsulfonylbutan-1-amine
CID 104610727
1-(4-methoxyoxan-4-yl)-4-methylsulfonylbutan-1-amine
CID 116764422
[4-ethylsulfonyl-1-(1-methoxycyclopentyl)butyl]hydrazine
CID 105268624
1-(1-methoxycyclopentyl)hexan-1-amine
CID 104610613
1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-methoxybutan-1-amine
CID 114857240
1-(1-methoxycyclopentyl)heptan-1-amine
CID 104610578
1-(1-methoxycycloheptyl)hexan-1-amine
CID 116769766
1-(1-methoxycyclohexyl)undecan-1-amine
CID 116762708
4-ethylsulfonyl-1-(1-methoxycyclohexyl)-N-methylbutan-1-amine
CID 116762936
1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-amine
CID 116768960
1-(1-methoxy-4-methylcyclohexyl)nonan-1-amine
CID 116766098
4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one
CID 116750183

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine?
The IUPAC name of 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine (CID 116769078) is 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine.
What is the SMILES notation for 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine?
The canonical SMILES for 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine is CCS(=O)(=O)CCCC(N)C1(OC)CCC(C)(C)CC1.
What is the InChIKey of 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine?
The InChIKey is NBRCUHQAKJVUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3S/c1-5-20(17,18)12-6-7-13(16)15(19-4)10-8-14(2,3)9-11-15/h13H,5-12,16H2,1-4H3.
What are the key properties of 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine?
4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine has a molecular weight of 305.48 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine is sourced from PubChem (CID 116769078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).