N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine

C24H28Cl2FNO2 — CID 66532151

IUPACN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESCCOc1cc(CNCCC2=CCCCC2)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C24H28Cl2FNO2/c1-2-29-23-13-18(15-28-12-11-17-7-4-3-5-8-17)21(26)14-24(23)30-16-19-20(25)9-6-10-22(19)27/h6-7,9-10,13-14,28H,2-5,8,11-12,15-16H2,1H3
InChIKeyMADXPRNHRIMDJX-UHFFFAOYSA-N
MW452.40 g/mol
LogP7.09
Rot. Bonds10

About N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine

N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine (PubChem CID 66532151) has the molecular formula C24H28Cl2FNO2 and a molecular weight of 452.40 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
PubChem CID66532151
Molecular FormulaC24H28Cl2FNO2
Molecular Weight452.40 g/mol
Exact Mass451.15
IUPAC NameN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESCCOc1cc(CNCCC2=CCCCC2)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C24H28Cl2FNO2/c1-2-29-23-13-18(15-28-12-11-17-7-4-3-5-8-17)21(26)14-24(23)30-16-19-20(25)9-6-10-22(19)27/h6-7,9-10,13-14,28H,2-5,8,11-12,15-16H2,1H3
InChIKeyMADXPRNHRIMDJX-UHFFFAOYSA-N
XLogP7.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66535369
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531671
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66531690
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66532788
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66533721
4-[2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 66531710
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66530230
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 66538125
4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540824
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66531663
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531741
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,4-dimethylaniline
CID 66540889

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The IUPAC name of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine (CID 66532151) is N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine.
What is the SMILES notation for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The canonical SMILES for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine is CCOc1cc(CNCCC2=CCCCC2)c(Cl)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The InChIKey is MADXPRNHRIMDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FNO2/c1-2-29-23-13-18(15-28-12-11-17-7-4-3-5-8-17)21(26)14-24(23)30-16-19-20(25)9-6-10-22(19)27/h6-7,9-10,13-14,28H,2-5,8,11-12,15-16H2,1H3.
What are the key properties of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine has a molecular weight of 452.40 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine is sourced from PubChem (CID 66532151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).