1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol

C19H25NO3S — CID 110010074

IUPAC1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol
SMILESCc1ccc(C)c(C(NCC(C)O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C19H25NO3S/c1-13-8-9-14(2)18(10-13)19(20-12-15(3)21)16-6-5-7-17(11-16)24(4,22)23/h5-11,15,19-21H,12H2,1-4H3
InChIKeyFIZSGSNDMZQLAR-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.77
Rot. Bonds6

About 1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol

1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol (PubChem CID 110010074) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol
PubChem CID110010074
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol
SMILESCc1ccc(C)c(C(NCC(C)O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C19H25NO3S/c1-13-8-9-14(2)18(10-13)19(20-12-15(3)21)16-6-5-7-17(11-16)24(4,22)23/h5-11,15,19-21H,12H2,1-4H3
InChIKeyFIZSGSNDMZQLAR-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methyl-3-pyridinyl)-(3-methylsulfonylphenyl)methyl]ethanamine
CID 105006568
[(5-fluoro-2-methylphenyl)-(3-methylsulfonylphenyl)methyl]hydrazine
CID 105302119
(R)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
CID 28500831
(S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
CID 28500829
2-[[(2,5-dimethylphenyl)-phenylmethyl]amino]acetic acid
CID 43135171
2-[[(2,5-dimethylphenyl)-phenylmethyl]amino]ethanol
CID 43151186
3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid
CID 43322308
N-[(3-chlorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496153
(2R)-1-[[(1R)-1-(3-methylphenyl)ethyl]amino]propan-2-ol
CID 93288092
2-(4-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115788166
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
(3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine
CID 43110476

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol?
The IUPAC name of 1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol (CID 110010074) is 1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol.
What is the SMILES notation for 1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol?
The canonical SMILES for 1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol is Cc1ccc(C)c(C(NCC(C)O)c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol?
The InChIKey is FIZSGSNDMZQLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-13-8-9-14(2)18(10-13)19(20-12-15(3)21)16-6-5-7-17(11-16)24(4,22)23/h5-11,15,19-21H,12H2,1-4H3.
What are the key properties of 1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol?
1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol has a molecular weight of 347.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,5-dimethylphenyl)-(3-methylsulfonylphenyl)methyl]amino]propan-2-ol is sourced from PubChem (CID 110010074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).