1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine

C16H18BrFN2 — CID 43778749

IUPAC1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCC(Nc1ccc(N(C)C)cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H18BrFN2/c1-11(12-4-9-16(18)15(17)10-12)19-13-5-7-14(8-6-13)20(2)3/h4-11,19H,1-3H3
InChIKeyUAYAGOFOKWKPIC-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.83
Rot. Bonds4

About 1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 43778749) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID43778749
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC Name1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCC(Nc1ccc(N(C)C)cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H18BrFN2/c1-11(12-4-9-16(18)15(17)10-12)19-13-5-7-14(8-6-13)20(2)3/h4-11,19H,1-3H3
InChIKeyUAYAGOFOKWKPIC-UHFFFAOYSA-N
XLogP4.83
TPSA15.27 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 ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-bromo-4-fluorophenyl)ethyl]aniline
CID 43756125
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline
CID 43757906
2-[4-[1-(3-bromo-4-fluorophenyl)ethylamino]phenyl]ethanol
CID 61236609
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline
CID 43785837
3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
CID 104775807
methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774296
N-[1-(3-bromo-4-fluorophenyl)ethyl]-3,5-dichloro-4-fluoroaniline
CID 107572700
3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline
CID 63462952
3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 104776069
1-N-[1-(3-methoxyphenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43616993
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857288
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785117

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine (CID 43778749) is 1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine is CC(Nc1ccc(N(C)C)cc1)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is UAYAGOFOKWKPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-11(12-4-9-16(18)15(17)10-12)19-13-5-7-14(8-6-13)20(2)3/h4-11,19H,1-3H3.
What are the key properties of 1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 337.24 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 43778749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).