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

C23H28BrCl2NO2 — CID 66533535

IUPACN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine
SMILESCCOc1cc(CNC2CCCCCC2)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28BrCl2NO2/c1-2-28-22-12-17(14-27-18-7-5-3-4-6-8-18)19(24)13-23(22)29-15-16-9-10-20(25)21(26)11-16/h9-13,18,27H,2-8,14-15H2,1H3
InChIKeyOJJVPCXQRMLUCI-UHFFFAOYSA-N
MW501.29 g/mol
LogP7.55
Rot. Bonds8

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

N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine (PubChem CID 66533535) has the molecular formula C23H28BrCl2NO2 and a molecular weight of 501.29 g/mol. Its IUPAC name is N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine
PubChem CID66533535
Molecular FormulaC23H28BrCl2NO2
Molecular Weight501.29 g/mol
Exact Mass499.07
IUPAC NameN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine
SMILESCCOc1cc(CNC2CCCCCC2)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28BrCl2NO2/c1-2-28-22-12-17(14-27-18-7-5-3-4-6-8-18)19(24)13-23(22)29-15-16-9-10-20(25)21(26)11-16/h9-13,18,27H,2-8,14-15H2,1H3
InChIKeyOJJVPCXQRMLUCI-UHFFFAOYSA-N
XLogP7.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.29
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 66535438
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66532982
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 66532208
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopropanamine
CID 66532073
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66533442
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 66532864
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 66532962
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine
CID 66533181
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]cyclopentanamine
CID 66525622
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66541127
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine
CID 66533757
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 66533528

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine?
The IUPAC name of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine (CID 66533535) is N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine.
What is the SMILES notation for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine?
The canonical SMILES for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine is CCOc1cc(CNC2CCCCCC2)c(Br)cc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine?
The InChIKey is OJJVPCXQRMLUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrCl2NO2/c1-2-28-22-12-17(14-27-18-7-5-3-4-6-8-18)19(24)13-23(22)29-15-16-9-10-20(25)21(26)11-16/h9-13,18,27H,2-8,14-15H2,1H3.
What are the key properties of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine?
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine has a molecular weight of 501.29 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine is sourced from PubChem (CID 66533535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).