N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine

C16H17BrFNO2 — CID 29227843

IUPACN-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
SMILESCOc1cc(Br)cc(CNCc2ccc(F)cc2)c1OC
InChIInChI=1S/C16H17BrFNO2/c1-20-15-8-13(17)7-12(16(15)21-2)10-19-9-11-3-5-14(18)6-4-11/h3-8,19H,9-10H2,1-2H3
InChIKeyRSHTWMWOQDPRAK-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.90
Rot. Bonds6

About N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine

N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine (PubChem CID 29227843) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
PubChem CID29227843
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC NameN-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
SMILESCOc1cc(Br)cc(CNCc2ccc(F)cc2)c1OC
InChIInChI=1S/C16H17BrFNO2/c1-20-15-8-13(17)7-12(16(15)21-2)10-19-9-11-3-5-14(18)6-4-11/h3-8,19H,9-10H2,1-2H3
InChIKeyRSHTWMWOQDPRAK-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-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 43220838
1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine
CID 63452417
[4-[[(3,5-dibromo-2-methoxyphenyl)methylamino]methyl]phenyl]methanol
CID 107230240
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17292771
N-[(5-bromo-2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 2983714
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29224737
4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 29227830
N-[(3-bromo-5-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 112731993
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718228
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292613
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)methanamine
CID 43221034
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 4715683

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine (CID 29227843) is N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine is COc1cc(Br)cc(CNCc2ccc(F)cc2)c1OC.
What is the InChIKey of N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
The InChIKey is RSHTWMWOQDPRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-20-15-8-13(17)7-12(16(15)21-2)10-19-9-11-3-5-14(18)6-4-11/h3-8,19H,9-10H2,1-2H3.
What are the key properties of N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
N-[(5-bromo-2,3-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-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 29227843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).