N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride

C23H34ClNO2 — CID 18986886

IUPACN-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
SMILESCCCN(CCC)CCc1cccc(OC)c1OCCc1ccccc1.Cl
InChIInChI=1S/C23H33NO2.ClH/c1-4-16-24(17-5-2)18-14-21-12-9-13-22(25-3)23(21)26-19-15-20-10-7-6-8-11-20;/h6-13H,4-5,14-19H2,1-3H3;1H
InChIKeyGTEXFPHAOXXODH-UHFFFAOYSA-N
MW391.98 g/mol
LogP5.40
Rot. Bonds12

About N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride

N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride (PubChem CID 18986886) has the molecular formula C23H34ClNO2 and a molecular weight of 391.98 g/mol. Its IUPAC name is N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
PubChem CID18986886
Molecular FormulaC23H34ClNO2
Molecular Weight391.98 g/mol
Exact Mass391.23
IUPAC NameN-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
SMILESCCCN(CCC)CCc1cccc(OC)c1OCCc1ccccc1.Cl
InChIInChI=1S/C23H33NO2.ClH/c1-4-16-24(17-5-2)18-14-21-12-9-13-22(25-3)23(21)26-19-15-20-10-7-6-8-11-20;/h6-13H,4-5,14-19H2,1-3H3;1H
InChIKeyGTEXFPHAOXXODH-UHFFFAOYSA-N
XLogP5.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.98
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
The IUPAC name of N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride (CID 18986886) is N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride is CCCN(CCC)CCc1cccc(OC)c1OCCc1ccccc1.Cl.
What is the InChIKey of N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
The InChIKey is GTEXFPHAOXXODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2.ClH/c1-4-16-24(17-5-2)18-14-21-12-9-13-22(25-3)23(21)26-19-15-20-10-7-6-8-11-20;/h6-13H,4-5,14-19H2,1-3H3;1H.
What are the key properties of N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride has a molecular weight of 391.98 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride is sourced from PubChem (CID 18986886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).