N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline

C16H17BrFNO — CID 43772760

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline
SMILESCOc1ccc(C(C)Nc2cc(C)ccc2F)cc1Br
InChIInChI=1S/C16H17BrFNO/c1-10-4-6-14(18)15(8-10)19-11(2)12-5-7-16(20-3)13(17)9-12/h4-9,11,19H,1-3H3
InChIKeyOMIQPZRLSKLXRT-UHFFFAOYSA-N
MW338.22 g/mol
LogP5.08
Rot. Bonds4

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline (PubChem CID 43772760) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline
PubChem CID43772760
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline
SMILESCOc1ccc(C(C)Nc2cc(C)ccc2F)cc1Br
InChIInChI=1S/C16H17BrFNO/c1-10-4-6-14(18)15(8-10)19-11(2)12-5-7-16(20-3)13(17)9-12/h4-9,11,19H,1-3H3
InChIKeyOMIQPZRLSKLXRT-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.22
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
CID 43759521
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785070
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline
CID 43772643
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736
5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline
CID 43555308
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,5-dimethylaniline
CID 43763980
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline
CID 43760240
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-methoxy-4-methylaniline
CID 83058583
2-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylaniline
CID 43757717
2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline
CID 103411093
2-fluoro-N-[1-(3-methoxyphenyl)ethyl]-5-methylaniline
CID 43122780
2-fluoro-N-[1-(4-fluorophenyl)ethyl]-5-methylaniline
CID 43088434

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline (CID 43772760) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline is COc1ccc(C(C)Nc2cc(C)ccc2F)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline?
The InChIKey is OMIQPZRLSKLXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-10-4-6-14(18)15(8-10)19-11(2)12-5-7-16(20-3)13(17)9-12/h4-9,11,19H,1-3H3.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline has a molecular weight of 338.22 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline is sourced from PubChem (CID 43772760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).