(1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine

C16H23N3S — CID 104943111

IUPAC(1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine
SMILESCSCC(C)Cn1cncc1[C@H](N)Cc1ccccc1
InChIInChI=1S/C16H23N3S/c1-13(11-20-2)10-19-12-18-9-16(19)15(17)8-14-6-4-3-5-7-14/h3-7,9,12-13,15H,8,10-11,17H2,1-2H3/t13?,15-/m1/s1
InChIKeyCXWICBJBQKQITO-AWKYBWMHSA-N
MW289.45 g/mol
LogP3.12
Rot. Bonds7

About (1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine

(1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine (PubChem CID 104943111) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is (1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine.

Molecular Properties

Compound Name(1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine
PubChem CID104943111
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name(1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine
SMILESCSCC(C)Cn1cncc1[C@H](N)Cc1ccccc1
InChIInChI=1S/C16H23N3S/c1-13(11-20-2)10-19-12-18-9-16(19)15(17)8-14-6-4-3-5-7-14/h3-7,9,12-13,15H,8,10-11,17H2,1-2H3/t13?,15-/m1/s1
InChIKeyCXWICBJBQKQITO-AWKYBWMHSA-N
XLogP3.12
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine?
The IUPAC name of (1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine (CID 104943111) is (1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine.
What is the SMILES notation for (1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine?
The canonical SMILES for (1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine is CSCC(C)Cn1cncc1[C@H](N)Cc1ccccc1.
What is the InChIKey of (1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine?
The InChIKey is CXWICBJBQKQITO-AWKYBWMHSA-N. The full InChI is InChI=1S/C16H23N3S/c1-13(11-20-2)10-19-12-18-9-16(19)15(17)8-14-6-4-3-5-7-14/h3-7,9,12-13,15H,8,10-11,17H2,1-2H3/t13?,15-/m1/s1.
What are the key properties of (1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine?
(1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine has a molecular weight of 289.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine is sourced from PubChem (CID 104943111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).