N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

C26H29ClFNO4 — CID 66531064

IUPACN-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccc(OC)c(OC)c2)c(Cl)cc1OCc1ccccc1F
InChIInChI=1S/C26H29ClFNO4/c1-4-32-25-14-20(16-29-12-11-18-9-10-23(30-2)24(13-18)31-3)21(27)15-26(25)33-17-19-7-5-6-8-22(19)28/h5-10,13-15,29H,4,11-12,16-17H2,1-3H3
InChIKeyZWVIXSWYJPLGFP-UHFFFAOYSA-N
MW473.97 g/mol
LogP5.81
Rot. Bonds12

About N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 66531064) has the molecular formula C26H29ClFNO4 and a molecular weight of 473.97 g/mol. Its IUPAC name is N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
PubChem CID66531064
Molecular FormulaC26H29ClFNO4
Molecular Weight473.97 g/mol
Exact Mass473.18
IUPAC NameN-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccc(OC)c(OC)c2)c(Cl)cc1OCc1ccccc1F
InChIInChI=1S/C26H29ClFNO4/c1-4-32-25-14-20(16-29-12-11-18-9-10-23(30-2)24(13-18)31-3)21(27)15-26(25)33-17-19-7-5-6-8-22(19)28/h5-10,13-15,29H,4,11-12,16-17H2,1-3H3
InChIKeyZWVIXSWYJPLGFP-UHFFFAOYSA-N
XLogP5.81
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.97
LogP ≤ 55.81
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-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531671
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531741
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66529468
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531293
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290516
N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66531075
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716331
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530888
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534310
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 66532191
N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride
CID 17289780
2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine
CID 4715843

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (CID 66531064) is N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is CCOc1cc(CNCCc2ccc(OC)c(OC)c2)c(Cl)cc1OCc1ccccc1F.
What is the InChIKey of N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is ZWVIXSWYJPLGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFNO4/c1-4-32-25-14-20(16-29-12-11-18-9-10-23(30-2)24(13-18)31-3)21(27)15-26(25)33-17-19-7-5-6-8-22(19)28/h5-10,13-15,29H,4,11-12,16-17H2,1-3H3.
What are the key properties of N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 473.97 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 66531064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).