3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline

C15H16BrFN2 — CID 43457980

IUPAC3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
SMILESCN(Cc1cccc(N)c1)Cc1cc(Br)ccc1F
InChIInChI=1S/C15H16BrFN2/c1-19(9-11-3-2-4-14(18)7-11)10-12-8-13(16)5-6-15(12)17/h2-8H,9-10,18H2,1H3
InChIKeyDXMMTQATTBTGFH-UHFFFAOYSA-N
MW323.21 g/mol
LogP3.80
Rot. Bonds4

About 3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline

3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline (PubChem CID 43457980) has the molecular formula C15H16BrFN2 and a molecular weight of 323.21 g/mol. Its IUPAC name is 3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
PubChem CID43457980
Molecular FormulaC15H16BrFN2
Molecular Weight323.21 g/mol
Exact Mass322.05
IUPAC Name3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
SMILESCN(Cc1cccc(N)c1)Cc1cc(Br)ccc1F
InChIInChI=1S/C15H16BrFN2/c1-19(9-11-3-2-4-14(18)7-11)10-12-8-13(16)5-6-15(12)17/h2-8H,9-10,18H2,1H3
InChIKeyDXMMTQATTBTGFH-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 115213240
3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline
CID 61415895
3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 43459143
4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43458293
3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459778
3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383732
3-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]aniline
CID 43457992
3-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline
CID 61426758
2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine
CID 115125806
3-[[2,2-difluoroethyl(methyl)amino]methyl]aniline
CID 60923207
3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine
CID 61299854
3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460270

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline?
The IUPAC name of 3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline (CID 43457980) is 3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline.
What is the SMILES notation for 3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline?
The canonical SMILES for 3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline is CN(Cc1cccc(N)c1)Cc1cc(Br)ccc1F.
What is the InChIKey of 3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline?
The InChIKey is DXMMTQATTBTGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2/c1-19(9-11-3-2-4-14(18)7-11)10-12-8-13(16)5-6-15(12)17/h2-8H,9-10,18H2,1H3.
What are the key properties of 3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline?
3-[[(5-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 3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline is sourced from PubChem (CID 43457980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).