3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride

C24H36ClNO2 — CID 18986839

IUPAC3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride
SMILESCCCN(CCC)CCCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIInChI=1S/C24H35NO2.ClH/c1-4-16-25(17-5-2)18-9-12-22-13-14-23(26-3)24(20-22)27-19-15-21-10-7-6-8-11-21;/h6-8,10-11,13-14,20H,4-5,9,12,15-19H2,1-3H3;1H
InChIKeyUTZVDTKZPWGOPU-UHFFFAOYSA-N
MW406.01 g/mol
LogP5.79
Rot. Bonds13

About 3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride

3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride (PubChem CID 18986839) has the molecular formula C24H36ClNO2 and a molecular weight of 406.01 g/mol. Its IUPAC name is 3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride
PubChem CID18986839
Molecular FormulaC24H36ClNO2
Molecular Weight406.01 g/mol
Exact Mass405.24
IUPAC Name3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride
SMILESCCCN(CCC)CCCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIInChI=1S/C24H35NO2.ClH/c1-4-16-25(17-5-2)18-9-12-22-13-14-23(26-3)24(20-22)27-19-15-21-10-7-6-8-11-21;/h6-8,10-11,13-14,20H,4-5,9,12,15-19H2,1-3H3;1H
InChIKeyUTZVDTKZPWGOPU-UHFFFAOYSA-N
XLogP5.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.01
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride (CID 18986839) is 3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride is CCCN(CCC)CCCc1ccc(OC)c(OCCc2ccccc2)c1.Cl.
What is the InChIKey of 3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride?
The InChIKey is UTZVDTKZPWGOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO2.ClH/c1-4-16-25(17-5-2)18-9-12-22-13-14-23(26-3)24(20-22)27-19-15-21-10-7-6-8-11-21;/h6-8,10-11,13-14,20H,4-5,9,12,15-19H2,1-3H3;1H.
What are the key properties of 3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride?
3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride has a molecular weight of 406.01 g/mol, XLogP of 5.79, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride is sourced from PubChem (CID 18986839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).