2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride

C23H28ClNO3S — CID 17331742

IUPAC2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
SMILESCCOc1cc(CNC(C)C(O)c2ccccc2)ccc1OCc1cccs1.Cl
InChIInChI=1S/C23H27NO3S.ClH/c1-3-26-22-14-18(11-12-21(22)27-16-20-10-7-13-28-20)15-24-17(2)23(25)19-8-5-4-6-9-19;/h4-14,17,23-25H,3,15-16H2,1-2H3;1H
InChIKeyFOKRDTKHTZRSSX-UHFFFAOYSA-N
MW434.00 g/mol
LogP5.36
Rot. Bonds10

About 2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride

2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride (PubChem CID 17331742) has the molecular formula C23H28ClNO3S and a molecular weight of 434.00 g/mol. Its IUPAC name is 2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
PubChem CID17331742
Molecular FormulaC23H28ClNO3S
Molecular Weight434.00 g/mol
Exact Mass433.15
IUPAC Name2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
SMILESCCOc1cc(CNC(C)C(O)c2ccccc2)ccc1OCc1cccs1.Cl
InChIInChI=1S/C23H27NO3S.ClH/c1-3-26-22-14-18(11-12-21(22)27-16-20-10-7-13-28-20)15-24-17(2)23(25)19-8-5-4-6-9-19;/h4-14,17,23-25H,3,15-16H2,1-2H3;1H
InChIKeyFOKRDTKHTZRSSX-UHFFFAOYSA-N
XLogP5.36
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.00
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-phenylethanamine
CID 4722179
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 60657605
[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 8621344
(2R)-1-[2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]ethylamino]propan-2-ol
CID 8621370
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 17290142
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-phenylethanamine
CID 4715972
(1S,2R)-1-phenyl-2-(thiophen-2-ylmethylamino)propan-1-ol
CID 10220540
2-[(3,4-dimethoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 12999288
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 2995338
2-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]thiophene
CID 28535748
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 4723249
2-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]butan-1-ol;hydrochloride
CID 17290099

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride?
The IUPAC name of 2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride (CID 17331742) is 2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride.
What is the SMILES notation for 2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride?
The canonical SMILES for 2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride is CCOc1cc(CNC(C)C(O)c2ccccc2)ccc1OCc1cccs1.Cl.
What is the InChIKey of 2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride?
The InChIKey is FOKRDTKHTZRSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S.ClH/c1-3-26-22-14-18(11-12-21(22)27-16-20-10-7-13-28-20)15-24-17(2)23(25)19-8-5-4-6-9-19;/h4-14,17,23-25H,3,15-16H2,1-2H3;1H.
What are the key properties of 2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride?
2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride has a molecular weight of 434.00 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride is sourced from PubChem (CID 17331742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).