N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine

C21H21BrN2O — CID 17055191

IUPACN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
SMILESCc1ccc(COc2ccc(Br)cc2CNCc2cccnc2)cc1
InChIInChI=1S/C21H21BrN2O/c1-16-4-6-17(7-5-16)15-25-21-9-8-20(22)11-19(21)14-24-13-18-3-2-10-23-12-18/h2-12,24H,13-15H2,1H3
InChIKeyFVKCUQDKUARZJO-UHFFFAOYSA-N
MW397.32 g/mol
LogP5.02
Rot. Bonds7

About N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine

N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine (PubChem CID 17055191) has the molecular formula C21H21BrN2O and a molecular weight of 397.32 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
PubChem CID17055191
Molecular FormulaC21H21BrN2O
Molecular Weight397.32 g/mol
Exact Mass396.08
IUPAC NameN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
SMILESCc1ccc(COc2ccc(Br)cc2CNCc2cccnc2)cc1
InChIInChI=1S/C21H21BrN2O/c1-16-4-6-17(7-5-16)15-25-21-9-8-20(22)11-19(21)14-24-13-18-3-2-10-23-12-18/h2-12,24H,13-15H2,1H3
InChIKeyFVKCUQDKUARZJO-UHFFFAOYSA-N
XLogP5.02
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
CID 17054248
N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 18778240
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 6473319
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride
CID 17054958
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66531577
N-methyl-1-[5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 63323196
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332479
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332470
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17157325
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 17055269
N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine
CID 63264975
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66533321

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine?
The IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine (CID 17055191) is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine.
What is the SMILES notation for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine?
The canonical SMILES for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine is Cc1ccc(COc2ccc(Br)cc2CNCc2cccnc2)cc1.
What is the InChIKey of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine?
The InChIKey is FVKCUQDKUARZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O/c1-16-4-6-17(7-5-16)15-25-21-9-8-20(22)11-19(21)14-24-13-18-3-2-10-23-12-18/h2-12,24H,13-15H2,1H3.
What are the key properties of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine?
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine has a molecular weight of 397.32 g/mol, XLogP of 5.02, 7 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-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 17055191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).