3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine

C15H16BrN3S — CID 115379810

IUPAC3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine
SMILESBrc1ccsc1CNCCCn1cnc2ccccc21
InChIInChI=1S/C15H16BrN3S/c16-12-6-9-20-15(12)10-17-7-3-8-19-11-18-13-4-1-2-5-14(13)19/h1-2,4-6,9,11,17H,3,7-8,10H2
InChIKeyPTHRMUIBAKFQOS-UHFFFAOYSA-N
MW350.29 g/mol
LogP4.04
Rot. Bonds6

About 3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine

3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine (PubChem CID 115379810) has the molecular formula C15H16BrN3S and a molecular weight of 350.29 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine
PubChem CID115379810
Molecular FormulaC15H16BrN3S
Molecular Weight350.29 g/mol
Exact Mass349.02
IUPAC Name3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine
SMILESBrc1ccsc1CNCCCn1cnc2ccccc21
InChIInChI=1S/C15H16BrN3S/c16-12-6-9-20-15(12)10-17-7-3-8-19-11-18-13-4-1-2-5-14(13)19/h1-2,4-6,9,11,17H,3,7-8,10H2
InChIKeyPTHRMUIBAKFQOS-UHFFFAOYSA-N
XLogP4.04
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 54.04
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 3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine (CID 115379810) is 3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine is Brc1ccsc1CNCCCn1cnc2ccccc21.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is PTHRMUIBAKFQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3S/c16-12-6-9-20-15(12)10-17-7-3-8-19-11-18-13-4-1-2-5-14(13)19/h1-2,4-6,9,11,17H,3,7-8,10H2.
What are the key properties of 3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine?
3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 350.29 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 115379810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).