1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol

C14H23NO3S — CID 115477161

IUPAC1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol
SMILESCCNCC(O)CS(=O)(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C14H23NO3S/c1-4-15-8-14(16)10-19(17,18)9-13-6-11(2)5-12(3)7-13/h5-7,14-16H,4,8-10H2,1-3H3
InChIKeyHZFLMMGMWBBIGF-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.19
Rot. Bonds7

About 1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol

1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol (PubChem CID 115477161) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol
PubChem CID115477161
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol
SMILESCCNCC(O)CS(=O)(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C14H23NO3S/c1-4-15-8-14(16)10-19(17,18)9-13-6-11(2)5-12(3)7-13/h5-7,14-16H,4,8-10H2,1-3H3
InChIKeyHZFLMMGMWBBIGF-UHFFFAOYSA-N
XLogP1.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol
CID 114243947
1-(ethylamino)-3-[(2-methylphenyl)methylsulfonyl]propan-2-ol
CID 115476752
1-[(3,5-dimethylphenyl)methylsulfonyl]-N-ethyl-3-methoxypropan-2-amine
CID 107508857
2-[(3,5-dimethylphenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905376
1-(ethylamino)-3-(4-propan-2-ylphenyl)sulfonylpropan-2-ol
CID 115476457
1-[(3,5-dimethylphenyl)methylsulfonyl]-3-methoxy-N-methylpropan-2-amine
CID 107508858
1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol
CID 111472427
1,3-bis(3,5-dimethylphenyl)propan-2-ol
CID 63411020
1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
CID 110005773
1-(ethylamino)-3-(2-fluorophenyl)sulfonylpropan-2-ol
CID 113317924
2-(2-chlorophenyl)-3-(3,5-dimethylphenyl)-N-ethylpropan-1-amine
CID 79436038
(3,5-dimethylphenyl)methanesulfonate
CID 7567768

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol?
The IUPAC name of 1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol (CID 115477161) is 1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol is CCNCC(O)CS(=O)(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol?
The InChIKey is HZFLMMGMWBBIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-4-15-8-14(16)10-19(17,18)9-13-6-11(2)5-12(3)7-13/h5-7,14-16H,4,8-10H2,1-3H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol?
1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol has a molecular weight of 285.41 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol is sourced from PubChem (CID 115477161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).