1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine

C16H21N3S — CID 80584180

IUPAC1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
SMILESCC(NCC1CCCS1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C16H21N3S/c1-13(18-11-16-3-2-10-20-16)14-4-6-15(7-5-14)19-9-8-17-12-19/h4-9,12-13,16,18H,2-3,10-11H2,1H3
InChIKeyHCPJYMGUFQIARV-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.42
Rot. Bonds5

About 1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine

1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine (PubChem CID 80584180) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
PubChem CID80584180
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
SMILESCC(NCC1CCCS1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C16H21N3S/c1-13(18-11-16-3-2-10-20-16)14-4-6-15(7-5-14)19-9-8-17-12-19/h4-9,12-13,16,18H,2-3,10-11H2,1H3
InChIKeyHCPJYMGUFQIARV-UHFFFAOYSA-N
XLogP3.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine
CID 115727375
1-(4-ethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80584060
2,2-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]ethanamine
CID 113303609
1-(4-imidazol-1-ylphenyl)-N-(2-methoxyethyl)ethanamine
CID 43200664
1-(4-imidazol-1-ylphenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
CID 103902853
1-(4-imidazol-1-ylphenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78919895
(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine
CID 97107459
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2,2-dimethoxyethanamine
CID 60815706
1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 81343587
1-(4-imidazol-1-ylphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115731986
3-ethoxy-N-[1-(4-imidazol-1-ylphenyl)ethyl]propan-1-amine
CID 43201587
N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpiperidin-4-amine
CID 43215873

Frequently Asked Questions

What is the IUPAC name of 1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine?
The IUPAC name of 1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine (CID 80584180) is 1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine is CC(NCC1CCCS1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine?
The InChIKey is HCPJYMGUFQIARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-13(18-11-16-3-2-10-20-16)14-4-6-15(7-5-14)19-9-8-17-12-19/h4-9,12-13,16,18H,2-3,10-11H2,1H3.
What are the key properties of 1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine?
1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine has a molecular weight of 287.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 80584180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).