1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol

C16H25NO3S — CID 167775469

IUPAC1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol
SMILESCc1ccc(C(O)CN[C@@H]2CCCC[C@H]2S(C)(=O)=O)cc1
InChIInChI=1S/C16H25NO3S/c1-12-7-9-13(10-8-12)15(18)11-17-14-5-3-4-6-16(14)21(2,19)20/h7-10,14-18H,3-6,11H2,1-2H3/t14-,15?,16-/m1/s1
InChIKeyAYTBTGFUYAUHRS-YTPLPTRZSA-N
MW311.45 g/mol
LogP1.97
Rot. Bonds5

About 1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol

1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol (PubChem CID 167775469) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol
PubChem CID167775469
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol
SMILESCc1ccc(C(O)CN[C@@H]2CCCC[C@H]2S(C)(=O)=O)cc1
InChIInChI=1S/C16H25NO3S/c1-12-7-9-13(10-8-12)15(18)11-17-14-5-3-4-6-16(14)21(2,19)20/h7-10,14-18H,3-6,11H2,1-2H3/t14-,15?,16-/m1/s1
InChIKeyAYTBTGFUYAUHRS-YTPLPTRZSA-N
XLogP1.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-(cycloheptylamino)-1-(4-methylphenyl)ethanol
CID 39350104
trans-(1R,2R)-2-methylsulfonyl-N-[(2R)-2-thiophen-2-ylpropyl]cyclohexan-1-amine
CID 129424855
N-[2-(4-fluorophenoxy)propyl]-2-methylsulfonylcyclohexan-1-amine
CID 136520499
2-(cyclobutylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 62414957
cis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine
CID 129421906
1-phenyl-2-[(2-propan-2-ylcyclohexyl)amino]ethanol
CID 81301234
(2R)-1-(4-methylpiperidin-1-yl)-3-[[(1R,2S)-2-methylsulfonylcyclohexyl]amino]propan-2-ol
CID 97334048
1-(4-methylpiperidin-1-yl)-3-[(2-methylsulfonylcyclohexyl)amino]propan-2-ol
CID 75471733
2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]cyclohexan-1-ol
CID 62358372
2-[(3-methylcyclohexyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 60899511
N-[(4-bromophenyl)methyl]-2-methylsulfonylcyclohexan-1-amine
CID 75471725
1-(4-chlorophenyl)-2-[(2-methylsulfanylcyclohexyl)amino]ethanol
CID 103776488

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol?
The IUPAC name of 1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol (CID 167775469) is 1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol?
The canonical SMILES for 1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol is Cc1ccc(C(O)CN[C@@H]2CCCC[C@H]2S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol?
The InChIKey is AYTBTGFUYAUHRS-YTPLPTRZSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-12-7-9-13(10-8-12)15(18)11-17-14-5-3-4-6-16(14)21(2,19)20/h7-10,14-18H,3-6,11H2,1-2H3/t14-,15?,16-/m1/s1.
What are the key properties of 1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol?
1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol has a molecular weight of 311.45 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[(1R,2R)-2-methylsulfonylcyclohexyl]amino]ethanol is sourced from PubChem (CID 167775469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).