1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride

C18H31ClN2O2 — CID 6602852

IUPAC1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
SMILESCc1cc(OCC(O)CN2CCN(C)CC2)ccc1C(C)C.Cl
InChIInChI=1S/C18H30N2O2.ClH/c1-14(2)18-6-5-17(11-15(18)3)22-13-16(21)12-20-9-7-19(4)8-10-20;/h5-6,11,14,16,21H,7-10,12-13H2,1-4H3;1H
InChIKeyIGHSXAOCAXFQEG-UHFFFAOYSA-N
MW342.91 g/mol
LogP2.53
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride

1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride (PubChem CID 6602852) has the molecular formula C18H31ClN2O2 and a molecular weight of 342.91 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
PubChem CID6602852
Molecular FormulaC18H31ClN2O2
Molecular Weight342.91 g/mol
Exact Mass342.21
IUPAC Name1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
SMILESCc1cc(OCC(O)CN2CCN(C)CC2)ccc1C(C)C.Cl
InChIInChI=1S/C18H30N2O2.ClH/c1-14(2)18-6-5-17(11-15(18)3)22-13-16(21)12-20-9-7-19(4)8-10-20;/h5-6,11,14,16,21H,7-10,12-13H2,1-4H3;1H
InChIKeyIGHSXAOCAXFQEG-UHFFFAOYSA-N
XLogP2.53
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.91
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride (CID 6602852) is 1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride is Cc1cc(OCC(O)CN2CCN(C)CC2)ccc1C(C)C.Cl.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is IGHSXAOCAXFQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2.ClH/c1-14(2)18-6-5-17(11-15(18)3)22-13-16(21)12-20-9-7-19(4)8-10-20;/h5-6,11,14,16,21H,7-10,12-13H2,1-4H3;1H.
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 342.91 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 6602852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).