2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol

C18H23NO2S — CID 75377998

IUPAC2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol
SMILESCC(c1ccccc1)C(CO)NCc1ccc(S(C)=O)cc1
InChIInChI=1S/C18H23NO2S/c1-14(16-6-4-3-5-7-16)18(13-20)19-12-15-8-10-17(11-9-15)22(2)21/h3-11,14,18-20H,12-13H2,1-2H3
InChIKeyRPTDYDVWBQYMLJ-UHFFFAOYSA-N
MW317.45 g/mol
LogP2.68
Rot. Bonds7

About 2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol

2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol (PubChem CID 75377998) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol.

Molecular Properties

Compound Name2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol
PubChem CID75377998
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol
SMILESCC(c1ccccc1)C(CO)NCc1ccc(S(C)=O)cc1
InChIInChI=1S/C18H23NO2S/c1-14(16-6-4-3-5-7-16)18(13-20)19-12-15-8-10-17(11-9-15)22(2)21/h3-11,14,18-20H,12-13H2,1-2H3
InChIKeyRPTDYDVWBQYMLJ-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine
CID 86778766
(2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine
CID 97031493
N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine
CID 115691100
(2S)-2-(benzylamino)-3-phenylbutanoic acid
CID 141046976
(2R,3R)-N-benzyl-3-phenylbutan-2-amine
CID 101198951
cumene;methylsulfinylbenzene
CID 143291926
(1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine
CID 97031531
2-methyl-2-[(4-methylsulfinylphenyl)methylamino]propan-1-ol
CID 71973291
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea
CID 96562726
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine
CID 966918
1-[(2R)-2-(3-methylphenyl)propyl]-3-[[4-[(R)-methylsulfinyl]phenyl]methyl]urea
CID 96562891
(2R)-1-(4-methylphenoxy)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]propan-2-amine
CID 97222553

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol?
The IUPAC name of 2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol (CID 75377998) is 2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol.
What is the SMILES notation for 2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol?
The canonical SMILES for 2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol is CC(c1ccccc1)C(CO)NCc1ccc(S(C)=O)cc1.
What is the InChIKey of 2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol?
The InChIKey is RPTDYDVWBQYMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-14(16-6-4-3-5-7-16)18(13-20)19-12-15-8-10-17(11-9-15)22(2)21/h3-11,14,18-20H,12-13H2,1-2H3.
What are the key properties of 2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol?
2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol has a molecular weight of 317.45 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol is sourced from PubChem (CID 75377998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).