N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine

C15H21N3S — CID 106849875

IUPACN-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(-c2ccc(SCC)cc2)[nH]1
InChIInChI=1S/C15H21N3S/c1-3-9-16-10-13-11-17-15(18-13)12-5-7-14(8-6-12)19-4-2/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyVOWPQOJGYWYTNR-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.69
Rot. Bonds7

About N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine

N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine (PubChem CID 106849875) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
PubChem CID106849875
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(-c2ccc(SCC)cc2)[nH]1
InChIInChI=1S/C15H21N3S/c1-3-9-16-10-13-11-17-15(18-13)12-5-7-14(8-6-12)19-4-2/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyVOWPQOJGYWYTNR-UHFFFAOYSA-N
XLogP3.69
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.69
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

N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 106849877
N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
CID 66143625
N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 106951277
N-[[2-(4-fluoro-3-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 107923117
N-methyl-1-[2-(4-methylsulfanylphenyl)-1H-imidazol-5-yl]methanamine
CID 106849874
N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 63109257
N-[(2-propyl-1H-imidazol-5-yl)methyl]propan-1-amine
CID 63108587
N-methyl-1-[2-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]methanamine
CID 55178244
N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine
CID 66065134
N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
CID 66160628
N-[[2-(4-methoxyphenyl)-1H-imidazol-5-yl]methyl]-2-methylpropan-1-amine
CID 63109605
N-[[2-(2,3-dihydro-1H-inden-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 65405264

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine (CID 106849875) is N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(-c2ccc(SCC)cc2)[nH]1.
What is the InChIKey of N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The InChIKey is VOWPQOJGYWYTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-3-9-16-10-13-11-17-15(18-13)12-5-7-14(8-6-12)19-4-2/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine has a molecular weight of 275.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 106849875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).