4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline

C15H16BrFN2 — CID 43458293

IUPAC4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
SMILESCN(Cc1ccc(N)cc1)Cc1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN2/c1-19(9-11-2-6-14(18)7-3-11)10-12-4-5-13(16)8-15(12)17/h2-8H,9-10,18H2,1H3
InChIKeyYIIUWLGZJISIMF-UHFFFAOYSA-N
MW323.21 g/mol
LogP3.80
Rot. Bonds4

About 4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline

4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline (PubChem CID 43458293) has the molecular formula C15H16BrFN2 and a molecular weight of 323.21 g/mol. Its IUPAC name is 4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
PubChem CID43458293
Molecular FormulaC15H16BrFN2
Molecular Weight323.21 g/mol
Exact Mass322.05
IUPAC Name4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
SMILESCN(Cc1ccc(N)cc1)Cc1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN2/c1-19(9-11-2-6-14(18)7-3-11)10-12-4-5-13(16)8-15(12)17/h2-8H,9-10,18H2,1H3
InChIKeyYIIUWLGZJISIMF-UHFFFAOYSA-N
XLogP3.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline 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-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 115213240
3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43457980
4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460126
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloro-N-methylethanamine
CID 63386609
4-[(4-bromo-2-fluorophenyl)methoxymethyl]aniline
CID 43381965
1-(4-bromo-2-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 60646293
4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 115297546
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline
CID 61481760
3-fluoro-4-[[methyl(propyl)amino]methyl]aniline
CID 64768064
3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 43459143
1-(4-bromo-2-fluorophenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 60695988
3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 18154389

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline?
The IUPAC name of 4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline (CID 43458293) is 4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline.
What is the SMILES notation for 4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline?
The canonical SMILES for 4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline is CN(Cc1ccc(N)cc1)Cc1ccc(Br)cc1F.
What is the InChIKey of 4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline?
The InChIKey is YIIUWLGZJISIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2/c1-19(9-11-2-6-14(18)7-3-11)10-12-4-5-13(16)8-15(12)17/h2-8H,9-10,18H2,1H3.
What are the key properties of 4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline?
4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline has a molecular weight of 323.21 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline is sourced from PubChem (CID 43458293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).