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

C17H18BrN3S — CID 130415020

IUPACN-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2ccc(-c3ccc(Br)s3)cc2)[nH]1
InChIInChI=1S/C17H18BrN3S/c1-2-9-19-11-17-20-10-14(21-17)12-3-5-13(6-4-12)15-7-8-16(18)22-15/h3-8,10,19H,2,9,11H2,1H3,(H,20,21)
InChIKeyWGARSSAYXKICTH-UHFFFAOYSA-N
MW376.32 g/mol
LogP5.07
Rot. Bonds6

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

N-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine (PubChem CID 130415020) has the molecular formula C17H18BrN3S and a molecular weight of 376.32 g/mol. Its IUPAC name is N-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
PubChem CID130415020
Molecular FormulaC17H18BrN3S
Molecular Weight376.32 g/mol
Exact Mass375.04
IUPAC NameN-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2ccc(-c3ccc(Br)s3)cc2)[nH]1
InChIInChI=1S/C17H18BrN3S/c1-2-9-19-11-17-20-10-14(21-17)12-3-5-13(6-4-12)15-7-8-16(18)22-15/h3-8,10,19H,2,9,11H2,1H3,(H,20,21)
InChIKeyWGARSSAYXKICTH-UHFFFAOYSA-N
XLogP5.07
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.32
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine (CID 130415020) is N-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine is CCCNCc1ncc(-c2ccc(-c3ccc(Br)s3)cc2)[nH]1.
What is the InChIKey of N-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The InChIKey is WGARSSAYXKICTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3S/c1-2-9-19-11-17-20-10-14(21-17)12-3-5-13(6-4-12)15-7-8-16(18)22-15/h3-8,10,19H,2,9,11H2,1H3,(H,20,21).
What are the key properties of N-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
N-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine has a molecular weight of 376.32 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 130415020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).