2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine

C28H28FNO3 — CID 4715843

IUPAC2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine
SMILESCOc1ccc(CCNCc2c(OCc3ccccc3F)ccc3ccccc23)cc1OC
InChIInChI=1S/C28H28FNO3/c1-31-27-13-11-20(17-28(27)32-2)15-16-30-18-24-23-9-5-3-7-21(23)12-14-26(24)33-19-22-8-4-6-10-25(22)29/h3-14,17,30H,15-16,18-19H2,1-2H3
InChIKeyJMNHPIDMSDNYGJ-UHFFFAOYSA-N
MW445.53 g/mol
LogP5.91
Rot. Bonds10

About 2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine

2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine (PubChem CID 4715843) has the molecular formula C28H28FNO3 and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine
PubChem CID4715843
Molecular FormulaC28H28FNO3
Molecular Weight445.53 g/mol
Exact Mass445.21
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine
SMILESCOc1ccc(CCNCc2c(OCc3ccccc3F)ccc3ccccc23)cc1OC
InChIInChI=1S/C28H28FNO3/c1-31-27-13-11-20(17-28(27)32-2)15-16-30-18-24-23-9-5-3-7-21(23)12-14-26(24)33-19-22-8-4-6-10-25(22)29/h3-14,17,30H,15-16,18-19H2,1-2H3
InChIKeyJMNHPIDMSDNYGJ-UHFFFAOYSA-N
XLogP5.91
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methyl]ethanamine
CID 5158918
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724157
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propan-1-amine;hydrochloride
CID 17289991
2-(2-fluorophenyl)-N-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methyl]ethanamine
CID 17054879
N-ethyl-N'-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine
CID 17215574
N'-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N-methylpropane-1,3-diamine
CID 4721072
N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531064
1-(4-fluorophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]methanamine;hydrochloride
CID 17293230
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716331
N',N'-diethyl-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine
CID 17215107
2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]ethoxy]ethanol
CID 17155107
N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207194

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine (CID 4715843) is 2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine is COc1ccc(CCNCc2c(OCc3ccccc3F)ccc3ccccc23)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine?
The InChIKey is JMNHPIDMSDNYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO3/c1-31-27-13-11-20(17-28(27)32-2)15-16-30-18-24-23-9-5-3-7-21(23)12-14-26(24)33-19-22-8-4-6-10-25(22)29/h3-14,17,30H,15-16,18-19H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine?
2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine has a molecular weight of 445.53 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine is sourced from PubChem (CID 4715843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).