N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline

C16H17BrFNO2 — CID 43717333

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline
SMILESCCOc1ccc(NCc2ccc(F)c(Br)c2)cc1OC
InChIInChI=1S/C16H17BrFNO2/c1-3-21-15-7-5-12(9-16(15)20-2)19-10-11-4-6-14(18)13(17)8-11/h4-9,19H,3,10H2,1-2H3
InChIKeyKRPMATJFYPZIHJ-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.61
Rot. Bonds6

About N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline

N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline (PubChem CID 43717333) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline
PubChem CID43717333
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline
SMILESCCOc1ccc(NCc2ccc(F)c(Br)c2)cc1OC
InChIInChI=1S/C16H17BrFNO2/c1-3-21-15-7-5-12(9-16(15)20-2)19-10-11-4-6-14(18)13(17)8-11/h4-9,19H,3,10H2,1-2H3
InChIKeyKRPMATJFYPZIHJ-UHFFFAOYSA-N
XLogP4.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline 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

4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-3-methoxyaniline
CID 62120757
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 28615179
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838318
3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline
CID 63333064
5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol
CID 115587231
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylaniline
CID 28609770
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481
N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 43729850
4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile
CID 43231976
4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine
CID 103825840

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline (CID 43717333) is N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline is CCOc1ccc(NCc2ccc(F)c(Br)c2)cc1OC.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline?
The InChIKey is KRPMATJFYPZIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-3-21-15-7-5-12(9-16(15)20-2)19-10-11-4-6-14(18)13(17)8-11/h4-9,19H,3,10H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline?
N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline has a molecular weight of 354.22 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline is sourced from PubChem (CID 43717333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).