(1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine

C19H21N3OS — CID 95973395

IUPAC(1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine
SMILESC[C@@H](NCc1ccc([S@](C)=O)cc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C19H21N3OS/c1-15(21-13-16-3-9-19(10-4-16)24(2)23)17-5-7-18(8-6-17)22-12-11-20-14-22/h3-12,14-15,21H,13H2,1-2H3/t15-,24+/m1/s1
InChIKeyKQMWRGGZKNSCEH-MYYSRTQBSA-N
MW339.46 g/mol
LogP3.46
Rot. Bonds6

About (1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine

(1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine (PubChem CID 95973395) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is (1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine
PubChem CID95973395
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name(1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine
SMILESC[C@@H](NCc1ccc([S@](C)=O)cc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C19H21N3OS/c1-15(21-13-16-3-9-19(10-4-16)24(2)23)17-5-7-18(8-6-17)22-12-11-20-14-22/h3-12,14-15,21H,13H2,1-2H3/t15-,24+/m1/s1
InChIKeyKQMWRGGZKNSCEH-MYYSRTQBSA-N
XLogP3.46
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(4-imidazol-1-ylphenyl)ethanamine
CID 75428099
N-[(5-bromothiophen-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine
CID 47030408
N-[(4-imidazol-1-ylphenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43222075
1-(4-imidazol-1-ylphenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78919895
2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol
CID 95300346
1-(4-imidazol-1-ylphenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 55378386
1-(4-imidazol-1-ylphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115731986
2,2-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]ethanamine
CID 113303609
N-[(4-imidazol-1-ylphenyl)methyl]-4-methylpentan-2-amine
CID 43775713
1-(4-imidazol-1-ylphenyl)-N-(2-methoxyethyl)ethanamine
CID 43200664
1-(5-chlorothiophen-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]ethanamine
CID 43432658
(1R)-1-(4-imidazol-1-ylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 9113138

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine?
The IUPAC name of (1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine (CID 95973395) is (1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine is C[C@@H](NCc1ccc([S@](C)=O)cc1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine?
The InChIKey is KQMWRGGZKNSCEH-MYYSRTQBSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-15(21-13-16-3-9-19(10-4-16)24(2)23)17-5-7-18(8-6-17)22-12-11-20-14-22/h3-12,14-15,21H,13H2,1-2H3/t15-,24+/m1/s1.
What are the key properties of (1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine?
(1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine has a molecular weight of 339.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 95973395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).