N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine

C15H18BrFN2O — CID 66405427

IUPACN-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(Cc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H18BrFN2O/c1-20-7-5-18-9-13-4-6-19(11-13)10-12-2-3-15(17)14(16)8-12/h2-4,6,8,11,18H,5,7,9-10H2,1H3
InChIKeyBWFKAOSRMZHFGH-UHFFFAOYSA-N
MW341.22 g/mol
LogP3.17
Rot. Bonds7

About N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine

N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 66405427) has the molecular formula C15H18BrFN2O and a molecular weight of 341.22 g/mol. Its IUPAC name is N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
PubChem CID66405427
Molecular FormulaC15H18BrFN2O
Molecular Weight341.22 g/mol
Exact Mass340.06
IUPAC NameN-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(Cc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H18BrFN2O/c1-20-7-5-18-9-13-4-6-19(11-13)10-12-2-3-15(17)14(16)8-12/h2-4,6,8,11,18H,5,7,9-10H2,1H3
InChIKeyBWFKAOSRMZHFGH-UHFFFAOYSA-N
XLogP3.17
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66404821
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
CID 66405984
2-methoxy-N-[[1-[(5-methyl-3-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 102878015
2-methoxy-N-[[1-(3-methoxypropyl)pyrrol-3-yl]methyl]ethanamine
CID 66404198
4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876406
5-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79597915
1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 66036830
2-methoxy-N-[[1-(thiophen-2-ylmethyl)pyrrol-3-yl]methyl]ethanamine
CID 66407049
2-methoxy-N-[[1-[(1-methylpyrazol-3-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 82870189
2-methoxy-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66404206
N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720607

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine (CID 66405427) is N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine is COCCNCc1ccn(Cc2ccc(F)c(Br)c2)c1.
What is the InChIKey of N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is BWFKAOSRMZHFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O/c1-20-7-5-18-9-13-4-6-19(11-13)10-12-2-3-15(17)14(16)8-12/h2-4,6,8,11,18H,5,7,9-10H2,1H3.
What are the key properties of N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 341.22 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66405427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).