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

C15H19BrN2O — CID 79102049

IUPAC1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine
SMILESCNC(C)c1cccn1Cc1cc(Br)ccc1OC
InChIInChI=1S/C15H19BrN2O/c1-11(17-2)14-5-4-8-18(14)10-12-9-13(16)6-7-15(12)19-3/h4-9,11,17H,10H2,1-3H3
InChIKeyYBCJRPWVVYJLKE-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.59
Rot. Bonds5

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

1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine (PubChem CID 79102049) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine
PubChem CID79102049
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine
SMILESCNC(C)c1cccn1Cc1cc(Br)ccc1OC
InChIInChI=1S/C15H19BrN2O/c1-11(17-2)14-5-4-8-18(14)10-12-9-13(16)6-7-15(12)19-3/h4-9,11,17H,10H2,1-3H3
InChIKeyYBCJRPWVVYJLKE-UHFFFAOYSA-N
XLogP3.59
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 66402900
N-[1-[1-[(2-methoxy-5-methylphenyl)methyl]pyrrol-2-yl]ethyl]propan-1-amine
CID 79108694
ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422076
1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-2-yl]-N-methylethanamine
CID 79102536
1-[1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrol-2-yl]-N-methylethanamine
CID 82896153
4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
CID 107906688
1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79101628
2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one
CID 78915730
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
CID 114382302
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62311881
methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate
CID 79102044
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine (CID 79102049) is 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine is CNC(C)c1cccn1Cc1cc(Br)ccc1OC.
What is the InChIKey of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine?
The InChIKey is YBCJRPWVVYJLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-11(17-2)14-5-4-8-18(14)10-12-9-13(16)6-7-15(12)19-3/h4-9,11,17H,10H2,1-3H3.
What are the key properties of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine?
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine has a molecular weight of 323.23 g/mol, XLogP of 3.59, 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-methylethanamine is sourced from PubChem (CID 79102049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).