4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline

C16H18BrFN2 — CID 105136786

IUPAC4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(N)Cc2cc(F)ccc2Br)cc1
InChIInChI=1S/C16H18BrFN2/c1-20(2)14-6-3-11(4-7-14)16(19)10-12-9-13(18)5-8-15(12)17/h3-9,16H,10,19H2,1-2H3
InChIKeyAUDQDEGCLVWHRM-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.90
Rot. Bonds4

About 4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline

4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline (PubChem CID 105136786) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is 4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline
PubChem CID105136786
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC Name4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(N)Cc2cc(F)ccc2Br)cc1
InChIInChI=1S/C16H18BrFN2/c1-20(2)14-6-3-11(4-7-14)16(19)10-12-9-13(18)5-8-15(12)17/h3-9,16H,10,19H2,1-2H3
InChIKeyAUDQDEGCLVWHRM-UHFFFAOYSA-N
XLogP3.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[1-amino-2-(5-fluoro-2-methylphenyl)ethyl]-N,N-dimethylaniline
CID 105377477
4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline
CID 106274213
2-(2-bromo-5-fluorophenyl)-1-(4-chloro-3-methylphenyl)ethanamine
CID 115843687
2-(2-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)ethanamine
CID 63094668
2-(2-bromo-5-fluorophenyl)-1-pyrimidin-5-ylethanamine
CID 102923366
(2S)-1-(2-bromo-5-fluorophenyl)propan-2-amine
CID 71270516
2-(2-bromo-5-fluorophenyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 115843812
2-(2-bromo-5-fluorophenyl)-1-(2-methylphenyl)ethanamine
CID 62600298
1-(4-bromo-3-methylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine
CID 102622572
1-(2-bromo-5-fluorophenyl)pentan-2-amine
CID 62601078
3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 62915813
2-(2-bromo-5-fluorophenyl)-1-(5-bromo-2-fluorophenyl)ethanamine
CID 114894635

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline (CID 105136786) is 4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline is CN(C)c1ccc(C(N)Cc2cc(F)ccc2Br)cc1.
What is the InChIKey of 4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline?
The InChIKey is AUDQDEGCLVWHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-20(2)14-6-3-11(4-7-14)16(19)10-12-9-13(18)5-8-15(12)17/h3-9,16H,10,19H2,1-2H3.
What are the key properties of 4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline?
4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline has a molecular weight of 337.24 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 105136786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).