N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride

C24H31BrCl3NO2 — CID 17331547

IUPACN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
SMILESCCOc1cc(CNC2CCCCCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C24H30BrCl2NO2.ClH/c1-2-29-23-13-17(15-28-20-8-6-4-3-5-7-9-20)12-21(25)24(23)30-16-18-10-11-19(26)14-22(18)27;/h10-14,20,28H,2-9,15-16H2,1H3;1H
InChIKeyMJJHYTHRMANKJZ-UHFFFAOYSA-N
MW551.78 g/mol
LogP8.36
Rot. Bonds8

About N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride (PubChem CID 17331547) has the molecular formula C24H31BrCl3NO2 and a molecular weight of 551.78 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
PubChem CID17331547
Molecular FormulaC24H31BrCl3NO2
Molecular Weight551.78 g/mol
Exact Mass549.06
IUPAC NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
SMILESCCOc1cc(CNC2CCCCCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C24H30BrCl2NO2.ClH/c1-2-29-23-13-17(15-28-20-8-6-4-3-5-7-9-20)12-21(25)24(23)30-16-18-10-11-19(26)14-22(18)27;/h10-14,20,28H,2-9,15-16H2,1H3;1H
InChIKeyMJJHYTHRMANKJZ-UHFFFAOYSA-N
XLogP8.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.78
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721362
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 4715582
1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]piperidin-4-amine
CID 17159125
1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
CID 17290699
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclohexanamine
CID 4721498
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721628
1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159045
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720191
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721597
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 4720683

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride (CID 17331547) is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride is CCOc1cc(CNC2CCCCCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride?
The InChIKey is MJJHYTHRMANKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrCl2NO2.ClH/c1-2-29-23-13-17(15-28-20-8-6-4-3-5-7-9-20)12-21(25)24(23)30-16-18-10-11-19(26)14-22(18)27;/h10-14,20,28H,2-9,15-16H2,1H3;1H.
What are the key properties of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride?
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride has a molecular weight of 551.78 g/mol, XLogP of 8.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride is sourced from PubChem (CID 17331547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).