N-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine

C13H17N3S — CID 86804118

IUPACN-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNC(c1ccccc1)c1ncc[nH]1
InChIInChI=1S/C13H17N3S/c1-17-10-9-14-12(13-15-7-8-16-13)11-5-3-2-4-6-11/h2-8,12,14H,9-10H2,1H3,(H,15,16)
InChIKeyQDFKBTZDUHYKMU-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.45
Rot. Bonds6

About N-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine

N-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine (PubChem CID 86804118) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine
PubChem CID86804118
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNC(c1ccccc1)c1ncc[nH]1
InChIInChI=1S/C13H17N3S/c1-17-10-9-14-12(13-15-7-8-16-13)11-5-3-2-4-6-11/h2-8,12,14H,9-10H2,1H3,(H,15,16)
InChIKeyQDFKBTZDUHYKMU-UHFFFAOYSA-N
XLogP2.45
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(1H-imidazol-2-yl)-N-methyl-1-phenylmethanamine
CID 124512474
[1H-imidazol-2-yl(phenyl)methyl]hydrazine
CID 105251994
4-[[[1H-imidazol-2-yl(phenyl)methyl]amino]methyl]-N,N-dimethyl-1,3-thiazol-2-amine
CID 86804128
2-(1-benzylimidazol-2-yl)-N-[(S)-1H-imidazol-2-yl(phenyl)methyl]ethanamine
CID 97306837
3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine
CID 60697526
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(1H-imidazol-2-yl)-1-phenylmethanamine
CID 126809172
5-methylsulfanyl-N-[phenyl(pyridin-2-yl)methyl]pentan-1-amine
CID 104926413
N-[(4-cyclobutylphenyl)-(1H-imidazol-2-yl)methyl]propan-1-amine
CID 116506348
1-(1H-imidazol-2-yl)-1-phenyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)methanamine
CID 166234216
3-[[[(S)-1H-imidazol-2-yl(phenyl)methyl]amino]methyl]benzamide
CID 97306827
N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine
CID 115706156
2-methyl-N-(2-methylsulfanylethyl)-1-phenylpropan-1-amine
CID 60697107

Frequently Asked Questions

What is the IUPAC name of N-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine (CID 86804118) is N-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine is CSCCNC(c1ccccc1)c1ncc[nH]1.
What is the InChIKey of N-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine?
The InChIKey is QDFKBTZDUHYKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-17-10-9-14-12(13-15-7-8-16-13)11-5-3-2-4-6-11/h2-8,12,14H,9-10H2,1H3,(H,15,16).
What are the key properties of N-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine?
N-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine has a molecular weight of 247.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine is sourced from PubChem (CID 86804118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).