N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine

C24H29BrClNO2 — CID 66532788

IUPACN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESCCOc1cc(CNCCC2=CCCCC2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C24H29BrClNO2/c1-2-28-23-14-20(16-27-13-12-18-8-4-3-5-9-18)21(25)15-24(23)29-17-19-10-6-7-11-22(19)26/h6-8,10-11,14-15,27H,2-5,9,12-13,16-17H2,1H3
InChIKeyKYJJHIMFYIYDLK-UHFFFAOYSA-N
MW478.86 g/mol
LogP7.06
Rot. Bonds10

About N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine (PubChem CID 66532788) has the molecular formula C24H29BrClNO2 and a molecular weight of 478.86 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
PubChem CID66532788
Molecular FormulaC24H29BrClNO2
Molecular Weight478.86 g/mol
Exact Mass477.11
IUPAC NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESCCOc1cc(CNCCC2=CCCCC2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C24H29BrClNO2/c1-2-28-23-14-20(16-27-13-12-18-8-4-3-5-9-18)21(25)15-24(23)29-17-19-10-6-7-11-22(19)26/h6-8,10-11,14-15,27H,2-5,9,12-13,16-17H2,1H3
InChIKeyKYJJHIMFYIYDLK-UHFFFAOYSA-N
XLogP7.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.86
LogP ≤ 57.06
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-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66533721
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-(cyclohexen-1-yl)ethanamine
CID 66532151
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66532777
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 66532864
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 17210027
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66530230
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66533313
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66535550
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66534294
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534310
N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 17210034

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine (CID 66532788) is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The canonical SMILES for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine is CCOc1cc(CNCCC2=CCCCC2)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The InChIKey is KYJJHIMFYIYDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrClNO2/c1-2-28-23-14-20(16-27-13-12-18-8-4-3-5-9-18)21(25)15-24(23)29-17-19-10-6-7-11-22(19)26/h6-8,10-11,14-15,27H,2-5,9,12-13,16-17H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine has a molecular weight of 478.86 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine is sourced from PubChem (CID 66532788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).