1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride

C19H25ClNO2- — CID 21237830

IUPAC1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride
SMILESCc1ccc(OCC(O)CNC(C)c2ccccc2)cc1C.[Cl-]
InChIInChI=1S/C19H25NO2.ClH/c1-14-9-10-19(11-15(14)2)22-13-18(21)12-20-16(3)17-7-5-4-6-8-17;/h4-11,16,18,20-21H,12-13H2,1-3H3;1H/p-1
InChIKeyJYAVHGQGFLXPOP-UHFFFAOYSA-M
MW334.87 g/mol
LogP0.40
Rot. Bonds7

About 1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride

1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride (PubChem CID 21237830) has the molecular formula C19H25ClNO2- and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride.

Molecular Properties

Compound Name1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride
PubChem CID21237830
Molecular FormulaC19H25ClNO2-
Molecular Weight334.87 g/mol
Exact Mass334.16
IUPAC Name1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride
SMILESCc1ccc(OCC(O)CNC(C)c2ccccc2)cc1C.[Cl-]
InChIInChI=1S/C19H25NO2.ClH/c1-14-9-10-19(11-15(14)2)22-13-18(21)12-20-16(3)17-7-5-4-6-8-17;/h4-11,16,18,20-21H,12-13H2,1-3H3;1H/p-1
InChIKeyJYAVHGQGFLXPOP-UHFFFAOYSA-M
XLogP0.40
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride?
The IUPAC name of 1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride (CID 21237830) is 1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride.
What is the SMILES notation for 1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride?
The canonical SMILES for 1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride is Cc1ccc(OCC(O)CNC(C)c2ccccc2)cc1C.[Cl-].
What is the InChIKey of 1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride?
The InChIKey is JYAVHGQGFLXPOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25NO2.ClH/c1-14-9-10-19(11-15(14)2)22-13-18(21)12-20-16(3)17-7-5-4-6-8-17;/h4-11,16,18,20-21H,12-13H2,1-3H3;1H/p-1.
What are the key properties of 1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride?
1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride has a molecular weight of 334.87 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride is sourced from PubChem (CID 21237830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).