N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride

C23H33ClFNO2 — CID 18986856

IUPACN-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
SMILESCCCN(CCC)CCc1ccc(OC)c(OCCc2ccc(F)cc2)c1.Cl
InChIInChI=1S/C23H32FNO2.ClH/c1-4-14-25(15-5-2)16-12-20-8-11-22(26-3)23(18-20)27-17-13-19-6-9-21(24)10-7-19;/h6-11,18H,4-5,12-17H2,1-3H3;1H
InChIKeyYFZHLGBPBWVWCP-UHFFFAOYSA-N
MW409.97 g/mol
LogP5.54
Rot. Bonds12

About N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride

N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride (PubChem CID 18986856) has the molecular formula C23H33ClFNO2 and a molecular weight of 409.97 g/mol. Its IUPAC name is N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
PubChem CID18986856
Molecular FormulaC23H33ClFNO2
Molecular Weight409.97 g/mol
Exact Mass409.22
IUPAC NameN-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
SMILESCCCN(CCC)CCc1ccc(OC)c(OCCc2ccc(F)cc2)c1.Cl
InChIInChI=1S/C23H32FNO2.ClH/c1-4-14-25(15-5-2)16-12-20-8-11-22(26-3)23(18-20)27-17-13-19-6-9-21(24)10-7-19;/h6-11,18H,4-5,12-17H2,1-3H3;1H
InChIKeyYFZHLGBPBWVWCP-UHFFFAOYSA-N
XLogP5.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.97
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
The IUPAC name of N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride (CID 18986856) is N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride is CCCN(CCC)CCc1ccc(OC)c(OCCc2ccc(F)cc2)c1.Cl.
What is the InChIKey of N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
The InChIKey is YFZHLGBPBWVWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FNO2.ClH/c1-4-14-25(15-5-2)16-12-20-8-11-22(26-3)23(18-20)27-17-13-19-6-9-21(24)10-7-19;/h6-11,18H,4-5,12-17H2,1-3H3;1H.
What are the key properties of N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride has a molecular weight of 409.97 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride is sourced from PubChem (CID 18986856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).