1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine

C14H17BrN2O — CID 66402900

IUPAC1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
SMILESCNCc1cccn1Cc1cc(Br)ccc1OC
InChIInChI=1S/C14H17BrN2O/c1-16-9-13-4-3-7-17(13)10-11-8-12(15)5-6-14(11)18-2/h3-8,16H,9-10H2,1-2H3
InChIKeyLLMZCYGOPILQKA-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.03
Rot. Bonds5

About 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine

1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine (PubChem CID 66402900) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
PubChem CID66402900
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
SMILESCNCc1cccn1Cc1cc(Br)ccc1OC
InChIInChI=1S/C14H17BrN2O/c1-16-9-13-4-3-7-17(13)10-11-8-12(15)5-6-14(11)18-2/h3-8,16H,9-10H2,1-2H3
InChIKeyLLMZCYGOPILQKA-UHFFFAOYSA-N
XLogP3.03
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.03
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-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine (CID 66402900) is 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine is CNCc1cccn1Cc1cc(Br)ccc1OC.
What is the InChIKey of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine?
The InChIKey is LLMZCYGOPILQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-16-9-13-4-3-7-17(13)10-11-8-12(15)5-6-14(11)18-2/h3-8,16H,9-10H2,1-2H3.
What are the key properties of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine?
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine has a molecular weight of 309.21 g/mol, XLogP of 3.03, 5 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-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 66402900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).