N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

C25H26BrCl2NO4 — CID 66534839

IUPACN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2cc(OC)c(OCc3c(Cl)cccc3Cl)cc2Br)cc1OC
InChIInChI=1S/C25H26BrCl2NO4/c1-30-22-8-7-16(11-23(22)31-2)9-10-29-14-17-12-24(32-3)25(13-19(17)26)33-15-18-20(27)5-4-6-21(18)28/h4-8,11-13,29H,9-10,14-15H2,1-3H3
InChIKeyAZSSEWUAEUMFJA-UHFFFAOYSA-N
MW555.30 g/mol
LogP6.69
Rot. Bonds11

About N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 66534839) has the molecular formula C25H26BrCl2NO4 and a molecular weight of 555.30 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
PubChem CID66534839
Molecular FormulaC25H26BrCl2NO4
Molecular Weight555.30 g/mol
Exact Mass553.04
IUPAC NameN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2cc(OC)c(OCc3c(Cl)cccc3Cl)cc2Br)cc1OC
InChIInChI=1S/C25H26BrCl2NO4/c1-30-22-8-7-16(11-23(22)31-2)9-10-29-14-17-12-24(32-3)25(13-19(17)26)33-15-18-20(27)5-4-6-21(18)28/h4-8,11-13,29H,9-10,14-15H2,1-3H3
InChIKeyAZSSEWUAEUMFJA-UHFFFAOYSA-N
XLogP6.69
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.30
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534310
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531741
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534349
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17293841
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290505
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531671
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538140
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542887
2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208609
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66534294
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66534882
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66535369

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (CID 66534839) is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is COc1ccc(CCNCc2cc(OC)c(OCc3c(Cl)cccc3Cl)cc2Br)cc1OC.
What is the InChIKey of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is AZSSEWUAEUMFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrCl2NO4/c1-30-22-8-7-16(11-23(22)31-2)9-10-29-14-17-12-24(32-3)25(13-19(17)26)33-15-18-20(27)5-4-6-21(18)28/h4-8,11-13,29H,9-10,14-15H2,1-3H3.
What are the key properties of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 555.30 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 66534839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).