(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine

C15H25NO3S — CID 97323733

IUPAC(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine
SMILESCOc1ccc(C)cc1[C@@H](C)N[C@@H](C)CCS(C)(=O)=O
InChIInChI=1S/C15H25NO3S/c1-11-6-7-15(19-4)14(10-11)13(3)16-12(2)8-9-20(5,17)18/h6-7,10,12-13,16H,8-9H2,1-5H3/t12-,13+/m0/s1
InChIKeyGZSDBVQKOCIBQB-QWHCGFSZSA-N
MW299.44 g/mol
LogP2.48
Rot. Bonds7

About (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine

(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine (PubChem CID 97323733) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine
PubChem CID97323733
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine
SMILESCOc1ccc(C)cc1[C@@H](C)N[C@@H](C)CCS(C)(=O)=O
InChIInChI=1S/C15H25NO3S/c1-11-6-7-15(19-4)14(10-11)13(3)16-12(2)8-9-20(5,17)18/h6-7,10,12-13,16H,8-9H2,1-5H3/t12-,13+/m0/s1
InChIKeyGZSDBVQKOCIBQB-QWHCGFSZSA-N
XLogP2.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethylsulfonyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]propan-2-amine
CID 115889898
1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 115848296
4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine
CID 115725477
1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide
CID 83084664
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
CID 43749122
methyl 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-methylpentanoate
CID 43732405
tert-butyl N-[2-[1-(2-methoxy-5-methylphenyl)ethylamino]propyl]carbamate
CID 103388164
methyl 2-[1-(2-methoxy-5-methylphenyl)ethylamino]butanoate
CID 115352551
N-ethyl-2-[1-(2-methoxy-5-methylphenyl)ethylamino]ethanesulfonamide
CID 103901999
1-(3-fluoro-4-methylsulfonylphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]ethanamine
CID 166237203
1-(2-methoxy-5-methylphenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
CID 103902912
N-[1-(2,5-dimethoxyphenyl)ethyl]-1-ethylsulfonylpropan-2-amine
CID 115889887

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine?
The IUPAC name of (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine (CID 97323733) is (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine.
What is the SMILES notation for (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine?
The canonical SMILES for (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine is COc1ccc(C)cc1[C@@H](C)N[C@@H](C)CCS(C)(=O)=O.
What is the InChIKey of (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine?
The InChIKey is GZSDBVQKOCIBQB-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-11-6-7-15(19-4)14(10-11)13(3)16-12(2)8-9-20(5,17)18/h6-7,10,12-13,16H,8-9H2,1-5H3/t12-,13+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine?
(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine has a molecular weight of 299.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine is sourced from PubChem (CID 97323733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).