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

C16H23N3S — CID 104943877

IUPAC(1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine
SMILESCSCCC(C)n1cncc1[C@H](N)Cc1ccccc1
InChIInChI=1S/C16H23N3S/c1-13(8-9-20-2)19-12-18-11-16(19)15(17)10-14-6-4-3-5-7-14/h3-7,11-13,15H,8-10,17H2,1-2H3/t13?,15-/m1/s1
InChIKeyRRPMSJOHDWDQGI-AWKYBWMHSA-N
MW289.45 g/mol
LogP3.44
Rot. Bonds7

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

(1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine (PubChem CID 104943877) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is (1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine.

Molecular Properties

Compound Name(1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine
PubChem CID104943877
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name(1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine
SMILESCSCCC(C)n1cncc1[C@H](N)Cc1ccccc1
InChIInChI=1S/C16H23N3S/c1-13(8-9-20-2)19-12-18-11-16(19)15(17)10-14-6-4-3-5-7-14/h3-7,11-13,15H,8-10,17H2,1-2H3/t13?,15-/m1/s1
InChIKeyRRPMSJOHDWDQGI-AWKYBWMHSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[3-(5-methylhexan-2-yl)imidazol-4-yl]-2-phenylethanamine
CID 104943198
3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine
CID 114707577
(1R)-1-[3-(3-methylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine
CID 104941515
(1R)-1-[3-(1-ethoxypropan-2-yl)imidazol-4-yl]-2-phenylethanamine
CID 104942509
(1R)-1-[3-(3-methylpentan-2-yl)imidazol-4-yl]-2-phenylethanamine
CID 104942446
(1R)-1-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]-2-phenylethanamine
CID 104943111
2-methyl-1-[3-(1-phenylpropan-2-yl)imidazol-4-yl]propan-1-amine
CID 102969714
1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine
CID 114707825
2-phenyl-1-(3-propan-2-ylimidazol-4-yl)ethanol
CID 66162644
3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene
CID 159689951
(1R)-1-(3-hexylimidazol-4-yl)-2-phenylethanamine
CID 104943240
2-amino-2-(3-hexan-2-ylimidazol-4-yl)ethanol
CID 114705562

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine?
The IUPAC name of (1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine (CID 104943877) is (1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine.
What is the SMILES notation for (1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine?
The canonical SMILES for (1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine is CSCCC(C)n1cncc1[C@H](N)Cc1ccccc1.
What is the InChIKey of (1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine?
The InChIKey is RRPMSJOHDWDQGI-AWKYBWMHSA-N. The full InChI is InChI=1S/C16H23N3S/c1-13(8-9-20-2)19-12-18-11-16(19)15(17)10-14-6-4-3-5-7-14/h3-7,11-13,15H,8-10,17H2,1-2H3/t13?,15-/m1/s1.
What are the key properties of (1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine?
(1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine has a molecular weight of 289.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine is sourced from PubChem (CID 104943877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).