1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride

C17H29ClN2O2 — CID 6602970

IUPAC1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCCN1CCN(CC(O)COc2ccc(C)c(C)c2)CC1.Cl
InChIInChI=1S/C17H28N2O2.ClH/c1-4-18-7-9-19(10-8-18)12-16(20)13-21-17-6-5-14(2)15(3)11-17;/h5-6,11,16,20H,4,7-10,12-13H2,1-3H3;1H
InChIKeyLWOQUEPZFFWTAD-UHFFFAOYSA-N
MW328.88 g/mol
LogP2.10
Rot. Bonds6

About 1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride

1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride (PubChem CID 6602970) has the molecular formula C17H29ClN2O2 and a molecular weight of 328.88 g/mol. Its IUPAC name is 1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride
PubChem CID6602970
Molecular FormulaC17H29ClN2O2
Molecular Weight328.88 g/mol
Exact Mass328.19
IUPAC Name1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCCN1CCN(CC(O)COc2ccc(C)c(C)c2)CC1.Cl
InChIInChI=1S/C17H28N2O2.ClH/c1-4-18-7-9-19(10-8-18)12-16(20)13-21-17-6-5-14(2)15(3)11-17;/h5-6,11,16,20H,4,7-10,12-13H2,1-3H3;1H
InChIKeyLWOQUEPZFFWTAD-UHFFFAOYSA-N
XLogP2.10
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.88
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride (CID 6602970) is 1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride is CCN1CCN(CC(O)COc2ccc(C)c(C)c2)CC1.Cl.
What is the InChIKey of 1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is LWOQUEPZFFWTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2.ClH/c1-4-18-7-9-19(10-8-18)12-16(20)13-21-17-6-5-14(2)15(3)11-17;/h5-6,11,16,20H,4,7-10,12-13H2,1-3H3;1H.
What are the key properties of 1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride?
1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 328.88 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 6602970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).