1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine

C14H19N3S — CID 64665054

IUPAC1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(SCCn2ccnc2)c1
InChIInChI=1S/C14H19N3S/c1-12(15-2)13-4-3-5-14(10-13)18-9-8-17-7-6-16-11-17/h3-7,10-12,15H,8-9H2,1-2H3
InChIKeyUMVFAWPADAKZRE-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.96
Rot. Bonds6

About 1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine

1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 64665054) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine
PubChem CID64665054
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(SCCn2ccnc2)c1
InChIInChI=1S/C14H19N3S/c1-12(15-2)13-4-3-5-14(10-13)18-9-8-17-7-6-16-11-17/h3-7,10-12,15H,8-9H2,1-2H3
InChIKeyUMVFAWPADAKZRE-UHFFFAOYSA-N
XLogP2.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-imidazol-1-ylethoxy)phenyl]-N-methylethanamine
CID 60883624
N-methyl-1-(3-pentylsulfanylphenyl)ethanamine
CID 64663527
1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
CID 64665486
1-(3-bromophenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61323866
4-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol
CID 64661544
N-methyl-1-(3-nonylsulfanylphenyl)ethanamine
CID 64664208
3-imidazol-1-yl-N-[1-(3-methylphenyl)ethyl]propan-1-amine
CID 43773811
N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine
CID 106458178
1-[3-[2-(2-methoxyethoxy)ethylsulfanyl]phenyl]-N-methylethanamine
CID 64663152
3-imidazol-1-yl-N-[1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 43126793
1-(4-phenylsulfanylbutyl)imidazole
CID 58580494
N-methyl-1-[3-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanamine
CID 64661334

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine (CID 64665054) is 1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine is CNC(C)c1cccc(SCCn2ccnc2)c1.
What is the InChIKey of 1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine?
The InChIKey is UMVFAWPADAKZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-12(15-2)13-4-3-5-14(10-13)18-9-8-17-7-6-16-11-17/h3-7,10-12,15H,8-9H2,1-2H3.
What are the key properties of 1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine?
1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine has a molecular weight of 261.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 64665054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).