N-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride

C21H32ClNO2S — CID 18986848

IUPACN-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
SMILESCCCN(CCC)CCc1ccc(OC)c(OCCc2cccs2)c1.Cl
InChIInChI=1S/C21H31NO2S.ClH/c1-4-12-22(13-5-2)14-10-18-8-9-20(23-3)21(17-18)24-15-11-19-7-6-16-25-19;/h6-9,16-17H,4-5,10-15H2,1-3H3;1H
InChIKeyBJEXXEPFCFSUIH-UHFFFAOYSA-N
MW398.01 g/mol
LogP5.46
Rot. Bonds12

About N-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride

N-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride (PubChem CID 18986848) has the molecular formula C21H32ClNO2S and a molecular weight of 398.01 g/mol. Its IUPAC name is N-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
PubChem CID18986848
Molecular FormulaC21H32ClNO2S
Molecular Weight398.01 g/mol
Exact Mass397.18
IUPAC NameN-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
SMILESCCCN(CCC)CCc1ccc(OC)c(OCCc2cccs2)c1.Cl
InChIInChI=1S/C21H31NO2S.ClH/c1-4-12-22(13-5-2)14-10-18-8-9-20(23-3)21(17-18)24-15-11-19-7-6-16-25-19;/h6-9,16-17H,4-5,10-15H2,1-3H3;1H
InChIKeyBJEXXEPFCFSUIH-UHFFFAOYSA-N
XLogP5.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.01
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
The IUPAC name of N-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride (CID 18986848) is N-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride is CCCN(CCC)CCc1ccc(OC)c(OCCc2cccs2)c1.Cl.
What is the InChIKey of N-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
The InChIKey is BJEXXEPFCFSUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2S.ClH/c1-4-12-22(13-5-2)14-10-18-8-9-20(23-3)21(17-18)24-15-11-19-7-6-16-25-19;/h6-9,16-17H,4-5,10-15H2,1-3H3;1H.
What are the key properties of N-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
N-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride has a molecular weight of 398.01 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride is sourced from PubChem (CID 18986848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).