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

C23H22Cl3NO2 — CID 17208609

IUPAC2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
SMILESCOc1cc(CNCCc2ccc(Cl)cc2)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H22Cl3NO2/c1-28-23-13-17(14-27-12-11-16-5-8-18(24)9-6-16)7-10-22(23)29-15-19-20(25)3-2-4-21(19)26/h2-10,13,27H,11-12,14-15H2,1H3
InChIKeyAVFHWSYHVXATGD-UHFFFAOYSA-N
MW450.79 g/mol
LogP6.57
Rot. Bonds9

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

2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine (PubChem CID 17208609) has the molecular formula C23H22Cl3NO2 and a molecular weight of 450.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
PubChem CID17208609
Molecular FormulaC23H22Cl3NO2
Molecular Weight450.79 g/mol
Exact Mass449.07
IUPAC Name2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
SMILESCOc1cc(CNCCc2ccc(Cl)cc2)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H22Cl3NO2/c1-28-23-13-17(14-27-12-11-16-5-8-18(24)9-6-16)7-10-22(23)29-15-19-20(25)3-2-4-21(19)26/h2-10,13,27H,11-12,14-15H2,1H3
InChIKeyAVFHWSYHVXATGD-UHFFFAOYSA-N
XLogP6.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17293841
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851
2-(4-chlorophenyl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208614
N'-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215642
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 17208570
2-(4-chlorophenyl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208437
4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 4719664
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17293956
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332696
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290505
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534839
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 17210575

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine (CID 17208609) is 2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine is COc1cc(CNCCc2ccc(Cl)cc2)ccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine?
The InChIKey is AVFHWSYHVXATGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3NO2/c1-28-23-13-17(14-27-12-11-16-5-8-18(24)9-6-16)7-10-22(23)29-15-19-20(25)3-2-4-21(19)26/h2-10,13,27H,11-12,14-15H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine?
2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine has a molecular weight of 450.79 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 17208609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).