1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine

C15H20BrN3 — CID 104801330

IUPAC1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1ccn(Cc2ccc(Br)cn2)c1
InChIInChI=1S/C15H20BrN3/c1-3-15(17-4-2)12-7-8-19(10-12)11-14-6-5-13(16)9-18-14/h5-10,15,17H,3-4,11H2,1-2H3
InChIKeySNISTVBTOLMANC-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.75
Rot. Bonds6

About 1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine

1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine (PubChem CID 104801330) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine
PubChem CID104801330
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1ccn(Cc2ccc(Br)cn2)c1
InChIInChI=1S/C15H20BrN3/c1-3-15(17-4-2)12-7-8-19(10-12)11-14-6-5-13(16)9-18-14/h5-10,15,17H,3-4,11H2,1-2H3
InChIKeySNISTVBTOLMANC-UHFFFAOYSA-N
XLogP3.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine?
The IUPAC name of 1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine (CID 104801330) is 1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine is CCNC(CC)c1ccn(Cc2ccc(Br)cn2)c1.
What is the InChIKey of 1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine?
The InChIKey is SNISTVBTOLMANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-3-15(17-4-2)12-7-8-19(10-12)11-14-6-5-13(16)9-18-14/h5-10,15,17H,3-4,11H2,1-2H3.
What are the key properties of 1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine?
1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine has a molecular weight of 322.25 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 104801330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).