trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine

C13H27NO2S — CID 97096018

IUPACtrans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine
SMILESCCC(CC)CN[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
InChIInChI=1S/C13H27NO2S/c1-4-11(5-2)10-14-12-7-6-8-13(9-12)17(3,15)16/h11-14H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyVUDLPUKQICRLRM-CHWSQXEVSA-N
MW261.43 g/mol
LogP2.37
Rot. Bonds6

About trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine

trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine (PubChem CID 97096018) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine
PubChem CID97096018
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Nametrans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine
SMILESCCC(CC)CN[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
InChIInChI=1S/C13H27NO2S/c1-4-11(5-2)10-14-12-7-6-8-13(9-12)17(3,15)16/h11-14H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyVUDLPUKQICRLRM-CHWSQXEVSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-Methanesulfonylethyl)piperidine hydrochloride
CID 66649711
2-methanesulfonyl-N-methylcyclohexan-1-amine
CID 14615345
(3S)-N-(4-ethylcyclohexyl)-1,1-dioxothiolan-3-amine
CID 28435939
N-(2-methyl-4-methylsulfonylbutan-2-yl)cyclohexanamine
CID 75483309
N-[(1,1-dioxothian-4-yl)methyl]-2-ethylcyclohexan-1-amine
CID 75500184
(1S)-N-(2-tert-butylsulfonylethyl)-1-cyclobutylethanamine
CID 97070215
N-(3-methyl-2-propan-2-ylbutyl)-4-methylsulfonylcyclohexan-1-amine
CID 121538265
4-[2-(Methylsulfonyl)ethyl]piperidine
CID 59452715
2-fluoro-N-methyl-5-methylsulfonylcyclohexan-1-amine
CID 123895490
N-(1-methylsulfonylpropan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 64629735
N-(1-methylsulfonylpropan-2-yl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 64629737
N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 64630557

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine?
The IUPAC name of trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine (CID 97096018) is trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine is CCC(CC)CN[C@@H]1CCC[C@@H](S(C)(=O)=O)C1.
What is the InChIKey of trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine?
The InChIKey is VUDLPUKQICRLRM-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-4-11(5-2)10-14-12-7-6-8-13(9-12)17(3,15)16/h11-14H,4-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine?
trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine has a molecular weight of 261.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 97096018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).