(1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine

C16H25NO3S — CID 97108344

IUPAC(1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine
SMILESCOc1cc([C@@H](C)N[C@H](C)C2CCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C16H25NO3S/c1-11(13-6-5-7-13)17-12(2)14-8-9-16(21(4,18)19)15(10-14)20-3/h8-13,17H,5-7H2,1-4H3/t11-,12-/m1/s1
InChIKeyFBNXESXHARQLQD-VXGBXAGGSA-N
MW311.45 g/mol
LogP2.94
Rot. Bonds6

About (1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine

(1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine (PubChem CID 97108344) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine
PubChem CID97108344
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name(1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine
SMILESCOc1cc([C@@H](C)N[C@H](C)C2CCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C16H25NO3S/c1-11(13-6-5-7-13)17-12(2)14-8-9-16(21(4,18)19)15(10-14)20-3/h8-13,17H,5-7H2,1-4H3/t11-,12-/m1/s1
InChIKeyFBNXESXHARQLQD-VXGBXAGGSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-cyclobutyl-N-[(1S)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine
CID 97108341
(1S)-1-cycloheptyl-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]ethanamine
CID 83059190
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-cyclopentylethanamine
CID 81393845
(1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 97322885
(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 97322884
(1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine
CID 97229251
1-cyclobutyl-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 115714644
(1S)-N-[1-(4-tert-butylphenyl)ethyl]-1-cyclopentylethanamine
CID 81386295
N-cyclopentyl-2-methoxy-4-propan-2-ylbenzenesulfonamide
CID 110758409
2-methoxy-4-methyl-1-methylsulfonylbenzene
CID 23546847
(2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 59969382
(1R)-1-cyclobutyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine
CID 98870236

Frequently Asked Questions

What is the IUPAC name of (1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine?
The IUPAC name of (1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine (CID 97108344) is (1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine.
What is the SMILES notation for (1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine?
The canonical SMILES for (1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine is COc1cc([C@@H](C)N[C@H](C)C2CCC2)ccc1S(C)(=O)=O.
What is the InChIKey of (1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine?
The InChIKey is FBNXESXHARQLQD-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-11(13-6-5-7-13)17-12(2)14-8-9-16(21(4,18)19)15(10-14)20-3/h8-13,17H,5-7H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of (1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine?
(1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine has a molecular weight of 311.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine is sourced from PubChem (CID 97108344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).