N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine

C26H22BrFN2O2 — CID 167872053

IUPACN-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine
SMILESFc1cccc(Oc2cccc(CNCc3cc(Br)ccc3OCc3ccccn3)c2)c1
InChIInChI=1S/C26H22BrFN2O2/c27-21-10-11-26(31-18-23-7-1-2-12-30-23)20(14-21)17-29-16-19-5-3-8-24(13-19)32-25-9-4-6-22(28)15-25/h1-15,29H,16-18H2
InChIKeyZEEYALUUMQXNTA-UHFFFAOYSA-N
MW493.38 g/mol
LogP6.64
Rot. Bonds9

About N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine

N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine (PubChem CID 167872053) has the molecular formula C26H22BrFN2O2 and a molecular weight of 493.38 g/mol. Its IUPAC name is N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine
PubChem CID167872053
Molecular FormulaC26H22BrFN2O2
Molecular Weight493.38 g/mol
Exact Mass492.08
IUPAC NameN-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine
SMILESFc1cccc(Oc2cccc(CNCc3cc(Br)ccc3OCc3ccccn3)c2)c1
InChIInChI=1S/C26H22BrFN2O2/c27-21-10-11-26(31-18-23-7-1-2-12-30-23)20(14-21)17-29-16-19-5-3-8-24(13-19)32-25-9-4-6-22(28)15-25/h1-15,29H,16-18H2
InChIKeyZEEYALUUMQXNTA-UHFFFAOYSA-N
XLogP6.64
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 60712933
1-[5-bromo-2-(3-fluorophenoxy)phenyl]-N-methylmethanamine
CID 114061865
N-[(3-phenoxyphenyl)methyl]-2-pyridin-2-ylethanamine
CID 21071539
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-bromophenyl)methanamine
CID 61400743
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 17208055
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 17055191
1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 4720336
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-2-ylethanamine
CID 43220642
N-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 119129654
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332630
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332479
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-bromophenyl)methanamine
CID 61401345

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine?
The IUPAC name of N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine (CID 167872053) is N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine.
What is the SMILES notation for N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine?
The canonical SMILES for N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine is Fc1cccc(Oc2cccc(CNCc3cc(Br)ccc3OCc3ccccn3)c2)c1.
What is the InChIKey of N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine?
The InChIKey is ZEEYALUUMQXNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN2O2/c27-21-10-11-26(31-18-23-7-1-2-12-30-23)20(14-21)17-29-16-19-5-3-8-24(13-19)32-25-9-4-6-22(28)15-25/h1-15,29H,16-18H2.
What are the key properties of N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine?
N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine has a molecular weight of 493.38 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[3-(3-fluorophenoxy)phenyl]methanamine is sourced from PubChem (CID 167872053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).