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

C12H16BrN3S — CID 61067220

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESBrc1csc(CNCCCCn2ccnc2)c1
InChIInChI=1S/C12H16BrN3S/c13-11-7-12(17-9-11)8-14-3-1-2-5-16-6-4-15-10-16/h4,6-7,9-10,14H,1-3,5,8H2
InChIKeyQSRZRDGFTHZOAX-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.28
Rot. Bonds7

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

N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine (PubChem CID 61067220) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine
PubChem CID61067220
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESBrc1csc(CNCCCCn2ccnc2)c1
InChIInChI=1S/C12H16BrN3S/c13-11-7-12(17-9-11)8-14-3-1-2-5-16-6-4-15-10-16/h4,6-7,9-10,14H,1-3,5,8H2
InChIKeyQSRZRDGFTHZOAX-UHFFFAOYSA-N
XLogP3.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.28
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-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 113454152
N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine
CID 107167300
N-[(4-bromothiophen-2-yl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 43435635
5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide
CID 79613529
N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115580177
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61071467
N-(furan-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine
CID 61067392
N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61069624
N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 62351544
N-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 43773790
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491
4-imidazol-1-yl-N-(naphthalen-2-ylmethyl)butan-1-amine
CID 61071099

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine (CID 61067220) is N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine is Brc1csc(CNCCCCn2ccnc2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine?
The InChIKey is QSRZRDGFTHZOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c13-11-7-12(17-9-11)8-14-3-1-2-5-16-6-4-15-10-16/h4,6-7,9-10,14H,1-3,5,8H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine?
N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine has a molecular weight of 314.25 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine is sourced from PubChem (CID 61067220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).