trans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine

C17H27NO3S — CID 97334058

IUPACtrans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine
SMILESCCOc1ccc(CN[C@@H]2CCCC[C@H]2S(C)(=O)=O)cc1C
InChIInChI=1S/C17H27NO3S/c1-4-21-16-10-9-14(11-13(16)2)12-18-15-7-5-6-8-17(15)22(3,19)20/h9-11,15,17-18H,4-8,12H2,1-3H3/t15-,17-/m1/s1
InChIKeyFFKAWIJXYVVERN-NVXWUHKLSA-N
MW325.47 g/mol
LogP2.84
Rot. Bonds6

About trans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine

trans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine (PubChem CID 97334058) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine
PubChem CID97334058
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Nametrans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine
SMILESCCOc1ccc(CN[C@@H]2CCCC[C@H]2S(C)(=O)=O)cc1C
InChIInChI=1S/C17H27NO3S/c1-4-21-16-10-9-14(11-13(16)2)12-18-15-7-5-6-8-17(15)22(3,19)20/h9-11,15,17-18H,4-8,12H2,1-3H3/t15-,17-/m1/s1
InChIKeyFFKAWIJXYVVERN-NVXWUHKLSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine
CID 75471734
N-[(4-bromophenyl)methyl]-2-methylsulfonylcyclohexan-1-amine
CID 75471725
N-[(6-methoxy-3-pyridinyl)methyl]-2-methylsulfonylcyclopentan-1-amine
CID 65046504
5-chloro-2-ethoxy-N-(2-methylsulfonylcyclopentyl)aniline
CID 65046198
4-ethoxy-N-[(4-ethoxy-3-methylphenyl)methyl]benzenesulfonamide
CID 110781958
N-[(4-methoxy-3-methylphenyl)methyl]-2-methylcyclopentan-1-amine
CID 55171660
2-ethoxy-4-fluoro-N-(2-methylsulfonylcyclopentyl)aniline
CID 65044191
N-[(4-ethoxy-3-methylphenyl)methyl]butane-1-sulfonamide
CID 110781946
N-[(4-ethoxy-3-methylphenyl)methyl]-1-pyrrolidin-2-ylmethanamine
CID 115208258
2-[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]cyclohexan-1-ol
CID 111332801
N-[(3-chloro-4-ethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158351
2-ethoxy-4-[[(2-methylcyclopentyl)amino]methyl]phenol
CID 63278413

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine?
The IUPAC name of trans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine (CID 97334058) is trans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for trans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for trans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine is CCOc1ccc(CN[C@@H]2CCCC[C@H]2S(C)(=O)=O)cc1C.
What is the InChIKey of trans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine?
The InChIKey is FFKAWIJXYVVERN-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-4-21-16-10-9-14(11-13(16)2)12-18-15-7-5-6-8-17(15)22(3,19)20/h9-11,15,17-18H,4-8,12H2,1-3H3/t15-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine?
trans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine has a molecular weight of 325.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(4-ethoxy-3-methylphenyl)methyl]-2-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 97334058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).