N-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine

C16H23N3S — CID 66347289

IUPACN-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2nccn2CC)c1
InChIInChI=1S/C16H23N3S/c1-3-8-17-12-14-6-5-7-15(11-14)20-13-16-18-9-10-19(16)4-2/h5-7,9-11,17H,3-4,8,12-13H2,1-2H3
InChIKeyYPAZPPFXFWZJJL-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.69
Rot. Bonds8

About N-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine

N-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 66347289) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
PubChem CID66347289
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2nccn2CC)c1
InChIInChI=1S/C16H23N3S/c1-3-8-17-12-14-6-5-7-15(11-14)20-13-16-18-9-10-19(16)4-2/h5-7,9-11,17H,3-4,8,12-13H2,1-2H3
InChIKeyYPAZPPFXFWZJJL-UHFFFAOYSA-N
XLogP3.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347081
N-[(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 46784352
N-[[4-[(1-ethylimidazol-2-yl)methyl]phenyl]methyl]propan-1-amine
CID 79738438
N-[[3-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348256
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylphenyl)methanamine
CID 62357739
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349028
N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82926206
N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349415
N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 112644518
N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349428
N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347680

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine (CID 66347289) is N-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1cccc(SCc2nccn2CC)c1.
What is the InChIKey of N-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is YPAZPPFXFWZJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-3-8-17-12-14-6-5-7-15(11-14)20-13-16-18-9-10-19(16)4-2/h5-7,9-11,17H,3-4,8,12-13H2,1-2H3.
What are the key properties of N-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
N-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 289.45 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66347289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).