1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine

C12H14BrN3 — CID 104801318

IUPAC1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine
SMILESCC(N)c1ccn(Cc2cncc(Br)c2)c1
InChIInChI=1S/C12H14BrN3/c1-9(14)11-2-3-16(8-11)7-10-4-12(13)6-15-5-10/h2-6,8-9H,7,14H2,1H3
InChIKeyVQNNENYUQAOZNA-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.71
Rot. Bonds3

About 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine

1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine (PubChem CID 104801318) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine
PubChem CID104801318
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine
SMILESCC(N)c1ccn(Cc2cncc(Br)c2)c1
InChIInChI=1S/C12H14BrN3/c1-9(14)11-2-3-16(8-11)7-10-4-12(13)6-15-5-10/h2-6,8-9H,7,14H2,1H3
InChIKeyVQNNENYUQAOZNA-UHFFFAOYSA-N
XLogP2.71
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Nicotine
CID 89594
Nornicotine
CID 91462
3-(1-Methylpyrrolidin-2-yl)pyridine
CID 942
3-(Pyrrolidin-2-yl)pyridine
CID 412
(R)-Nicotine
CID 157672
(R)-Nornicotine
CID 93047
Nomelidine
CID 5378630
(S)-nicotinium(1+)
CID 6919000
Norzimelidine
CID 6437872
3-(1H-pyrrol-1-ylmethyl)pyridine
CID 697607
2-Bromo-5-(1-methylpyrrolidin-2-yl)pyridine
CID 10466854
1-(Pyridin-3-yl)ethan-1-amine
CID 2771688

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine?
The IUPAC name of 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine (CID 104801318) is 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine?
The canonical SMILES for 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine is CC(N)c1ccn(Cc2cncc(Br)c2)c1.
What is the InChIKey of 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine?
The InChIKey is VQNNENYUQAOZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-9(14)11-2-3-16(8-11)7-10-4-12(13)6-15-5-10/h2-6,8-9H,7,14H2,1H3.
What are the key properties of 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine?
1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine has a molecular weight of 280.17 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine is sourced from PubChem (CID 104801318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).