1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride

C15H24Cl2N2O2 — CID 2770407

IUPAC1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCc1cc(OCC(O)CN2CCN(C)CC2)ccc1Cl.Cl
InChIInChI=1S/C15H23ClN2O2.ClH/c1-12-9-14(3-4-15(12)16)20-11-13(19)10-18-7-5-17(2)6-8-18;/h3-4,9,13,19H,5-8,10-11H2,1-2H3;1H
InChIKeyVYRSMAMKWTYBNX-UHFFFAOYSA-N
MW335.28 g/mol
LogP2.06
Rot. Bonds5

About 1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride

1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride (PubChem CID 2770407) has the molecular formula C15H24Cl2N2O2 and a molecular weight of 335.28 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride
PubChem CID2770407
Molecular FormulaC15H24Cl2N2O2
Molecular Weight335.28 g/mol
Exact Mass334.12
IUPAC Name1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCc1cc(OCC(O)CN2CCN(C)CC2)ccc1Cl.Cl
InChIInChI=1S/C15H23ClN2O2.ClH/c1-12-9-14(3-4-15(12)16)20-11-13(19)10-18-7-5-17(2)6-8-18;/h3-4,9,13,19H,5-8,10-11H2,1-2H3;1H
InChIKeyVYRSMAMKWTYBNX-UHFFFAOYSA-N
XLogP2.06
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 737301
1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2770406
(2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol
CID 34886928
1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770432
1-(4-chloro-3-methylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;hydrochloride
CID 2944905
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
1-(4-chloro-3-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770617
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
(2S)-1-(4-chloro-3-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7025257
1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882798
(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7424688

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride (CID 2770407) is 1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride is Cc1cc(OCC(O)CN2CCN(C)CC2)ccc1Cl.Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is VYRSMAMKWTYBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2.ClH/c1-12-9-14(3-4-15(12)16)20-11-13(19)10-18-7-5-17(2)6-8-18;/h3-4,9,13,19H,5-8,10-11H2,1-2H3;1H.
What are the key properties of 1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride?
1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 335.28 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 2770407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).