1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol

C13H21NO3S — CID 105082550

IUPAC1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol
SMILESCN(C)c1cccc(C(O)CCCS(C)(=O)=O)c1
InChIInChI=1S/C13H21NO3S/c1-14(2)12-7-4-6-11(10-12)13(15)8-5-9-18(3,16)17/h4,6-7,10,13,15H,5,8-9H2,1-3H3
InChIKeyVIFFXBRBKIFLQP-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.61
Rot. Bonds6

About 1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol

1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol (PubChem CID 105082550) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol
PubChem CID105082550
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol
SMILESCN(C)c1cccc(C(O)CCCS(C)(=O)=O)c1
InChIInChI=1S/C13H21NO3S/c1-14(2)12-7-4-6-11(10-12)13(15)8-5-9-18(3,16)17/h4,6-7,10,13,15H,5,8-9H2,1-3H3
InChIKeyVIFFXBRBKIFLQP-UHFFFAOYSA-N
XLogP1.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-[3-(dimethylamino)phenyl]propan-1-ol
CID 82605939
1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
CID 65148500
1-[3-(dimethylamino)phenyl]-3-methylbutan-1-ol
CID 105076156
4-methylsulfonyl-1-pyridin-3-ylbutan-1-ol
CID 63192618
3-(dimethylamino)-N-methyl-N-(3-methylsulfonylpropyl)benzamide
CID 84592083
4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol
CID 55160995
1-[3-(dimethylamino)phenyl]-3-methylbut-3-en-1-ol
CID 105110020
4-methylsulfonyl-1-(4-phenylphenyl)butan-1-ol
CID 65148469
1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780268
1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780257
1-[3-(dimethylamino)phenyl]pent-3-yn-1-ol
CID 105082393
1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol
CID 115780172

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol?
The IUPAC name of 1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol (CID 105082550) is 1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol is CN(C)c1cccc(C(O)CCCS(C)(=O)=O)c1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol?
The InChIKey is VIFFXBRBKIFLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-14(2)12-7-4-6-11(10-12)13(15)8-5-9-18(3,16)17/h4,6-7,10,13,15H,5,8-9H2,1-3H3.
What are the key properties of 1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol?
1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol has a molecular weight of 271.38 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 105082550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).