N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline

C16H17BrFN — CID 79706917

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline
SMILESCCN(Cc1cc(F)cc(Br)c1)c1ccc(C)cc1
InChIInChI=1S/C16H17BrFN/c1-3-19(16-6-4-12(2)5-7-16)11-13-8-14(17)10-15(18)9-13/h4-10H,3,11H2,1-2H3
InChIKeyXNPCHJXOBHCHDR-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.92
Rot. Bonds4

About N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline

N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline (PubChem CID 79706917) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline
PubChem CID79706917
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline
SMILESCCN(Cc1cc(F)cc(Br)c1)c1ccc(C)cc1
InChIInChI=1S/C16H17BrFN/c1-3-19(16-6-4-12(2)5-7-16)11-13-8-14(17)10-15(18)9-13/h4-10H,3,11H2,1-2H3
InChIKeyXNPCHJXOBHCHDR-UHFFFAOYSA-N
XLogP4.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 79705882
N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-2-fluoroaniline
CID 79706205
N-[(3-bromophenyl)methyl]-N-ethyl-4-fluoroaniline
CID 63459009
2-[(N-ethyl-4-methylanilino)methyl]-4-fluoroaniline
CID 62002385
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-4-methylaniline
CID 63456998
4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile
CID 79709844
N-ethyl-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 138518716
N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpentan-3-amine
CID 79706560
2-(3-bromo-5-fluorophenyl)-1-(4-methylphenyl)ethanone
CID 79701233
N-ethyl-4-[2-[4-[1-[4-[ethyl-[(4-methylphenyl)methyl]amino]phenyl]ethyl]phenyl]ethyl]-N-[(4-methylphenyl)methyl]aniline
CID 59805391
4-methyl-N,N-bis[(4-methylphenyl)methyl]aniline
CID 70930364
N-ethyl-N-[[2-fluoro-5-(methylaminomethyl)phenyl]methyl]-4-methylaniline
CID 107454589

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline (CID 79706917) is N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline is CCN(Cc1cc(F)cc(Br)c1)c1ccc(C)cc1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline?
The InChIKey is XNPCHJXOBHCHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-3-19(16-6-4-12(2)5-7-16)11-13-8-14(17)10-15(18)9-13/h4-10H,3,11H2,1-2H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline?
N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline has a molecular weight of 322.22 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline is sourced from PubChem (CID 79706917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).