N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine

C16H17BrFNO2 — CID 43220838

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
SMILESCOc1cc(Br)c(CNCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C16H17BrFNO2/c1-20-15-7-12(14(17)8-16(15)21-2)10-19-9-11-3-5-13(18)6-4-11/h3-8,19H,9-10H2,1-2H3
InChIKeyJZWCKNQBENYOQD-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.90
Rot. Bonds6

About N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine (PubChem CID 43220838) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
PubChem CID43220838
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
SMILESCOc1cc(Br)c(CNCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C16H17BrFNO2/c1-20-15-7-12(14(17)8-16(15)21-2)10-19-9-11-3-5-13(18)6-4-11/h3-8,19H,9-10H2,1-2H3
InChIKeyJZWCKNQBENYOQD-UHFFFAOYSA-N
XLogP3.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66534663
2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534489
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 9192585
2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535238
N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29227843
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17292771
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66534407
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66535683
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 66534473
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66535129
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 66530787
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3,5-difluoroaniline
CID 43425592

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine (CID 43220838) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine is COc1cc(Br)c(CNCc2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
The InChIKey is JZWCKNQBENYOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-20-15-7-12(14(17)8-16(15)21-2)10-19-9-11-3-5-13(18)6-4-11/h3-8,19H,9-10H2,1-2H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine has a molecular weight of 354.22 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 43220838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).