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

C23H25BrN2O2 — CID 66533321

IUPACN-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
SMILESCCOc1cc(CNCc2cccnc2)c(Br)cc1OCc1cccc(C)c1
InChIInChI=1S/C23H25BrN2O2/c1-3-27-22-11-20(15-26-14-19-8-5-9-25-13-19)21(24)12-23(22)28-16-18-7-4-6-17(2)10-18/h4-13,26H,3,14-16H2,1-2H3
InChIKeyHBKTVNZUILOUPB-UHFFFAOYSA-N
MW441.37 g/mol
LogP5.42
Rot. Bonds9

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

N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine (PubChem CID 66533321) has the molecular formula C23H25BrN2O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound NameN-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
PubChem CID66533321
Molecular FormulaC23H25BrN2O2
Molecular Weight441.37 g/mol
Exact Mass440.11
IUPAC NameN-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
SMILESCCOc1cc(CNCc2cccnc2)c(Br)cc1OCc1cccc(C)c1
InChIInChI=1S/C23H25BrN2O2/c1-3-27-22-11-20(15-26-14-19-8-5-9-25-13-19)21(24)12-23(22)28-16-18-7-4-6-17(2)10-18/h4-13,26H,3,14-16H2,1-2H3
InChIKeyHBKTVNZUILOUPB-UHFFFAOYSA-N
XLogP5.42
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66534062
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66531577
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66530812
2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66532878
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
1-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 2997353
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66533442
1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 17157332
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 17055191
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66535078
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66535091

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine?
The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine (CID 66533321) is N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine.
What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine?
The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine is CCOc1cc(CNCc2cccnc2)c(Br)cc1OCc1cccc(C)c1.
What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine?
The InChIKey is HBKTVNZUILOUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O2/c1-3-27-22-11-20(15-26-14-19-8-5-9-25-13-19)21(24)12-23(22)28-16-18-7-4-6-17(2)10-18/h4-13,26H,3,14-16H2,1-2H3.
What are the key properties of N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine?
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine has a molecular weight of 441.37 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 66533321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).