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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Related Compounds

(E)-N-ethyl-6,6-dimethyl-N-[[3-[2-methyl-2-(thiophen-3-ylmethoxy)propoxy]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 9869566
Thiophene-2-acetamide, N-(3,4-dimethoxyphenethyl)-
CID 785974
1'-(2,3-Dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 70689288
2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride
CID 2976026
[2-(3,4-Dimethoxyphenyl)ethyl][(3-methylthiophen-2-yl)methyl]amine hydrochloride
CID 6458577
FR194738 free base
CID 9803248
(E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19917087
(E)-N,6,6-trimethyl-N-[[3-[2-methyl-2-(thiophen-3-ylmethoxy)propoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 44372212
(E)-N-ethyl-6,6-dimethyl-N-[[3-[2-prop-2-enyl-2-(thiophen-3-ylmethoxy)pent-4-enoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 44372213
(E)-N-ethyl-N-[[3-[2-ethyl-2-(thiophen-3-ylmethoxy)butoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine
CID 44372245
(E)-6,6-dimethyl-N-[[3-[2-methyl-2-(thiophen-3-ylmethoxy)propoxy]phenyl]methyl]-N-propylhept-2-en-4-yn-1-amine
CID 44372246
6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 2173545

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).