1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine

C16H17BrN4 — CID 167951764

IUPAC1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine
SMILESCc1nc2ccc(CNC(C)c3ncccc3Br)cc2[nH]1
InChIInChI=1S/C16H17BrN4/c1-10(16-13(17)4-3-7-18-16)19-9-12-5-6-14-15(8-12)21-11(2)20-14/h3-8,10,19H,9H2,1-2H3,(H,20,21)
InChIKeyQUKMXWNGXICXOE-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.88
Rot. Bonds4

About 1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine

1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine (PubChem CID 167951764) has the molecular formula C16H17BrN4 and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine
PubChem CID167951764
Molecular FormulaC16H17BrN4
Molecular Weight345.24 g/mol
Exact Mass344.06
IUPAC Name1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine
SMILESCc1nc2ccc(CNC(C)c3ncccc3Br)cc2[nH]1
InChIInChI=1S/C16H17BrN4/c1-10(16-13(17)4-3-7-18-16)19-9-12-5-6-14-15(8-12)21-11(2)20-14/h3-8,10,19H,9H2,1-2H3,(H,20,21)
InChIKeyQUKMXWNGXICXOE-UHFFFAOYSA-N
XLogP3.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine (CID 167951764) is 1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine is Cc1nc2ccc(CNC(C)c3ncccc3Br)cc2[nH]1.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine?
The InChIKey is QUKMXWNGXICXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4/c1-10(16-13(17)4-3-7-18-16)19-9-12-5-6-14-15(8-12)21-11(2)20-14/h3-8,10,19H,9H2,1-2H3,(H,20,21).
What are the key properties of 1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine?
1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine has a molecular weight of 345.24 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-pyridinyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 167951764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).