[3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine

C14H19N3OS — CID 114707566

IUPAC[3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine
SMILESCC(Cn1cncc1C(N)c1ccccc1)S(C)=O
InChIInChI=1S/C14H19N3OS/c1-11(19(2)18)9-17-10-16-8-13(17)14(15)12-6-4-3-5-7-12/h3-8,10-11,14H,9,15H2,1-2H3
InChIKeyWROPQJJZSPYLKP-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.70
Rot. Bonds5

About [3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine

[3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine (PubChem CID 114707566) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is [3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine.

Molecular Properties

Compound Name[3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine
PubChem CID114707566
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name[3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine
SMILESCC(Cn1cncc1C(N)c1ccccc1)S(C)=O
InChIInChI=1S/C14H19N3OS/c1-11(19(2)18)9-17-10-16-8-13(17)14(15)12-6-4-3-5-7-12/h3-8,10-11,14H,9,15H2,1-2H3
InChIKeyWROPQJJZSPYLKP-UHFFFAOYSA-N
XLogP1.70
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[3-(2-methylsulfinylpropyl)imidazol-4-yl]butan-1-amine
CID 107444361
N-[2-[5-[amino(phenyl)methyl]imidazol-1-yl]ethyl]-N-methylpropan-2-amine
CID 114705602
ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate
CID 114706337
phenyl-[3-(2-thiophen-3-ylethyl)imidazol-4-yl]methanamine
CID 114705145
[3-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-4-yl]-phenylmethanamine
CID 106040980
2-[5-[amino(phenyl)methyl]imidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 114707087
2-[5-[amino(phenyl)methyl]imidazol-1-yl]-N,N-diethylpropan-1-amine
CID 114704930
tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114707567
[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]-phenylmethanamine
CID 114704846
[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]-phenylmethanamine
CID 114706842
[3-(2-cyclopentyloxyethyl)imidazol-4-yl]-phenylmethanamine
CID 114706152
(1S)-1-[3-(2-phenylethyl)imidazol-4-yl]ethanamine
CID 104941869

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine?
The IUPAC name of [3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine (CID 114707566) is [3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine.
What is the SMILES notation for [3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine?
The canonical SMILES for [3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine is CC(Cn1cncc1C(N)c1ccccc1)S(C)=O.
What is the InChIKey of [3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine?
The InChIKey is WROPQJJZSPYLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-11(19(2)18)9-17-10-16-8-13(17)14(15)12-6-4-3-5-7-12/h3-8,10-11,14H,9,15H2,1-2H3.
What are the key properties of [3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine?
[3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine has a molecular weight of 277.39 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylsulfinylpropyl)imidazol-4-yl]-phenylmethanamine is sourced from PubChem (CID 114707566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).