N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline

C16H17BrFNO2 — CID 1115738

IUPACN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline
SMILESCOc1cc(OC)c(CNc2ccc(F)cc2C)cc1Br
InChIInChI=1S/C16H17BrFNO2/c1-10-6-12(18)4-5-14(10)19-9-11-7-13(17)16(21-3)8-15(11)20-2/h4-8,19H,9H2,1-3H3
InChIKeyZBYUSIXXRJUHKS-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.53
Rot. Bonds5

About N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline

N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline (PubChem CID 1115738) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline.

Molecular Properties

Compound NameN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline
PubChem CID1115738
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC NameN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline
SMILESCOc1cc(OC)c(CNc2ccc(F)cc2C)cc1Br
InChIInChI=1S/C16H17BrFNO2/c1-10-6-12(18)4-5-14(10)19-9-11-7-13(17)16(21-3)8-15(11)20-2/h4-8,19H,9H2,1-3H3
InChIKeyZBYUSIXXRJUHKS-UHFFFAOYSA-N
XLogP4.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibromo-N-[(5-fluoro-2-methylphenyl)methyl]-5-methoxyaniline
CID 103413131
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid
CID 17367872
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline
CID 43764858
4-bromo-N-[(5-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 105370653
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-5-fluoroaniline
CID 107633175
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79759188
N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 104815682
2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 107633034
3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049
4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 54902973
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline
CID 1378381

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline?
The IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline (CID 1115738) is N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline.
What is the SMILES notation for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline?
The canonical SMILES for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline is COc1cc(OC)c(CNc2ccc(F)cc2C)cc1Br.
What is the InChIKey of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline?
The InChIKey is ZBYUSIXXRJUHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-10-6-12(18)4-5-14(10)19-9-11-7-13(17)16(21-3)8-15(11)20-2/h4-8,19H,9H2,1-3H3.
What are the key properties of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline?
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline has a molecular weight of 354.22 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline is sourced from PubChem (CID 1115738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).