N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine

C13H18BrN3S — CID 107167300

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine
SMILESCC(NCCCCn1ccnc1)c1cc(Br)cs1
InChIInChI=1S/C13H18BrN3S/c1-11(13-8-12(14)9-18-13)16-4-2-3-6-17-7-5-15-10-17/h5,7-11,16H,2-4,6H2,1H3
InChIKeyJUCXCIFCJUNMDN-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.84
Rot. Bonds7

About N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine

N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine (PubChem CID 107167300) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine
PubChem CID107167300
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine
SMILESCC(NCCCCn1ccnc1)c1cc(Br)cs1
InChIInChI=1S/C13H18BrN3S/c1-11(13-8-12(14)9-18-13)16-4-2-3-6-17-7-5-15-10-17/h5,7-11,16H,2-4,6H2,1H3
InChIKeyJUCXCIFCJUNMDN-UHFFFAOYSA-N
XLogP3.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.84
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-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61067220
1-(5-bromothiophen-2-yl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61323680
N-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine
CID 107167863
N-[(4-bromothiophen-2-yl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 43435635
1-(3-bromophenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61323866
N-[1-(2-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine
CID 43126802
1-(4-bromothiophen-2-yl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
CID 107167550
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine
CID 107859114
3-imidazol-1-yl-N-[1-(3-methylphenyl)ethyl]propan-1-amine
CID 43773811
N-[1-(4-bromothiophen-2-yl)ethyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 107167150
5-bromo-N-(3-imidazol-1-ylpropyl)-1,3,4-thiadiazol-2-amine
CID 64623662

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine (CID 107167300) is N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine is CC(NCCCCn1ccnc1)c1cc(Br)cs1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine?
The InChIKey is JUCXCIFCJUNMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-11(13-8-12(14)9-18-13)16-4-2-3-6-17-7-5-15-10-17/h5,7-11,16H,2-4,6H2,1H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine?
N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine has a molecular weight of 328.28 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine is sourced from PubChem (CID 107167300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).