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

C25H34BrNO2 — CID 66533442

IUPACN-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
SMILESCCOc1cc(CNC2CCCCCCC2)c(Br)cc1OCc1cccc(C)c1
InChIInChI=1S/C25H34BrNO2/c1-3-28-24-15-21(17-27-22-12-7-5-4-6-8-13-22)23(26)16-25(24)29-18-20-11-9-10-19(2)14-20/h9-11,14-16,22,27H,3-8,12-13,17-18H2,1-2H3
InChIKeyHAPVGWHSADDJLG-UHFFFAOYSA-N
MW460.46 g/mol
LogP6.94
Rot. Bonds8

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

N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine (PubChem CID 66533442) has the molecular formula C25H34BrNO2 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine.

Molecular Properties

Compound NameN-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
PubChem CID66533442
Molecular FormulaC25H34BrNO2
Molecular Weight460.46 g/mol
Exact Mass459.18
IUPAC NameN-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
SMILESCCOc1cc(CNC2CCCCCCC2)c(Br)cc1OCc1cccc(C)c1
InChIInChI=1S/C25H34BrNO2/c1-3-28-24-15-21(17-27-22-12-7-5-4-6-8-13-22)23(26)16-25(24)29-18-20-11-9-10-19(2)14-20/h9-11,14-16,22,27H,3-8,12-13,17-18H2,1-2H3
InChIKeyHAPVGWHSADDJLG-UHFFFAOYSA-N
XLogP6.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 66534993
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 66532208
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66532982
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 66534972
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine
CID 66533535
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 66532962
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 66532864
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]cyclopentanamine
CID 66525622
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine
CID 66533181
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 66535438
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66533321
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline
CID 66541145

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine?
The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine (CID 66533442) is N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine.
What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine?
The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine is CCOc1cc(CNC2CCCCCCC2)c(Br)cc1OCc1cccc(C)c1.
What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine?
The InChIKey is HAPVGWHSADDJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrNO2/c1-3-28-24-15-21(17-27-22-12-7-5-4-6-8-13-22)23(26)16-25(24)29-18-20-11-9-10-19(2)14-20/h9-11,14-16,22,27H,3-8,12-13,17-18H2,1-2H3.
What are the key properties of N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine?
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine has a molecular weight of 460.46 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine is sourced from PubChem (CID 66533442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).