3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol

C14H22N2O2 — CID 71329061

IUPAC3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol
SMILESCc1ccc(N2CCN(CC(O)CO)CC2)cc1
InChIInChI=1S/C14H22N2O2/c1-12-2-4-13(5-3-12)16-8-6-15(7-9-16)10-14(18)11-17/h2-5,14,17-18H,6-11H2,1H3
InChIKeyJWJGEOPDEUHNMO-UHFFFAOYSA-N
MW250.34 g/mol
LogP0.47
Rot. Bonds4

About 3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol

3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol (PubChem CID 71329061) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol
PubChem CID71329061
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol
SMILESCc1ccc(N2CCN(CC(O)CO)CC2)cc1
InChIInChI=1S/C14H22N2O2/c1-12-2-4-13(5-3-12)16-8-6-15(7-9-16)10-14(18)11-17/h2-5,14,17-18H,6-11H2,1H3
InChIKeyJWJGEOPDEUHNMO-UHFFFAOYSA-N
XLogP0.47
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol
CID 23103836
4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid
CID 138039616
1-[4-(4-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 44785164
1-(3,6-dibromocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
CID 21234903
(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
CID 35726321
2-[4-(4-methylphenyl)piperazin-1-yl]propan-1-ol
CID 59343369
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
(2S)-1-cyclohexyloxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
CID 696962
1-(2,2-diphenylethyl)-4-(4-methylphenyl)piperazine
CID 90145475
1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
CID 16798753
(2R)-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-2-ol
CID 94183925
2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
CID 82113708

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol (CID 71329061) is 3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol is Cc1ccc(N2CCN(CC(O)CO)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol?
The InChIKey is JWJGEOPDEUHNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-12-2-4-13(5-3-12)16-8-6-15(7-9-16)10-14(18)11-17/h2-5,14,17-18H,6-11H2,1H3.
What are the key properties of 3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol?
3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol has a molecular weight of 250.34 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol is sourced from PubChem (CID 71329061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).