N-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine

C13H18BrN3S — CID 79984951

IUPACN-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1cn(Cc2sccc2Br)cn1
InChIInChI=1S/C13H18BrN3S/c1-2-5-15-6-3-11-8-17(10-16-11)9-13-12(14)4-7-18-13/h4,7-8,10,15H,2-3,5-6,9H2,1H3
InChIKeyNKDRGBQQWOFUNB-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.30
Rot. Bonds7

About N-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine

N-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine (PubChem CID 79984951) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is N-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine
PubChem CID79984951
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC NameN-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1cn(Cc2sccc2Br)cn1
InChIInChI=1S/C13H18BrN3S/c1-2-5-15-6-3-11-8-17(10-16-11)9-13-12(14)4-7-18-13/h4,7-8,10,15H,2-3,5-6,9H2,1H3
InChIKeyNKDRGBQQWOFUNB-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine (CID 79984951) is N-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine is CCCNCCc1cn(Cc2sccc2Br)cn1.
What is the InChIKey of N-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine?
The InChIKey is NKDRGBQQWOFUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-2-5-15-6-3-11-8-17(10-16-11)9-13-12(14)4-7-18-13/h4,7-8,10,15H,2-3,5-6,9H2,1H3.
What are the key properties of N-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine?
N-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine has a molecular weight of 328.28 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(3-bromothiophen-2-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 79984951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).