1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride

C21H30ClNO4S — CID 139726345

IUPAC1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride
SMILESCOc1ccc(CC(N)CS(=O)(=O)C(C)C)cc1OCCc1ccccc1.Cl
InChIInChI=1S/C21H29NO4S.ClH/c1-16(2)27(23,24)15-19(22)13-18-9-10-20(25-3)21(14-18)26-12-11-17-7-5-4-6-8-17;/h4-10,14,16,19H,11-13,15,22H2,1-3H3;1H
InChIKeyAIMDDMZPIIFTSV-UHFFFAOYSA-N
MW427.99 g/mol
LogP3.43
Rot. Bonds10

About 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride

1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride (PubChem CID 139726345) has the molecular formula C21H30ClNO4S and a molecular weight of 427.99 g/mol. Its IUPAC name is 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride
PubChem CID139726345
Molecular FormulaC21H30ClNO4S
Molecular Weight427.99 g/mol
Exact Mass427.16
IUPAC Name1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride
SMILESCOc1ccc(CC(N)CS(=O)(=O)C(C)C)cc1OCCc1ccccc1.Cl
InChIInChI=1S/C21H29NO4S.ClH/c1-16(2)27(23,24)15-19(22)13-18-9-10-20(25-3)21(14-18)26-12-11-17-7-5-4-6-8-17;/h4-10,14,16,19H,11-13,15,22H2,1-3H3;1H
InChIKeyAIMDDMZPIIFTSV-UHFFFAOYSA-N
XLogP3.43
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.99
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]butan-2-amine
CID 100949044
1-[4-methoxy-3-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-amine
CID 106728370
1-[4-methoxy-3-(2-phenylethoxy)phenyl]propan-2-yl-propylazanium chloride
CID 10522764
1-methoxy-4-(5-methyl-2-propylhexyl)-2-(2-phenylethoxy)benzene
CID 19606416
[4-methoxy-3-(3-phenylpropoxy)phenyl]methanamine
CID 22685843
1-(4-methoxy-3-pentoxyphenyl)propan-2-amine
CID 54929182
1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine
CID 10811587
(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylnonan-2-amine
CID 100949068
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
CID 17333184
1-[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]propan-2-amine
CID 63774071
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]ethanol;hydrochloride
CID 17333168
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride (CID 139726345) is 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride is COc1ccc(CC(N)CS(=O)(=O)C(C)C)cc1OCCc1ccccc1.Cl.
What is the InChIKey of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride?
The InChIKey is AIMDDMZPIIFTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S.ClH/c1-16(2)27(23,24)15-19(22)13-18-9-10-20(25-3)21(14-18)26-12-11-17-7-5-4-6-8-17;/h4-10,14,16,19H,11-13,15,22H2,1-3H3;1H.
What are the key properties of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride?
1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride has a molecular weight of 427.99 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonylpropan-2-amine;hydrochloride is sourced from PubChem (CID 139726345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).