4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol

C18H22N2O — CID 171358745

IUPAC4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol
SMILESOc1ccc(C[C@@H]2CN[C@H](Cc3ccccc3)CN2)cc1
InChIInChI=1S/C18H22N2O/c21-18-8-6-15(7-9-18)11-17-13-19-16(12-20-17)10-14-4-2-1-3-5-14/h1-9,16-17,19-21H,10-13H2/t16-,17-/m1/s1
InChIKeyWCFSXUQMJCCIDM-IAGOWNOFSA-N
MW282.39 g/mol
LogP2.11
Rot. Bonds4

About 4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol

4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol (PubChem CID 171358745) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol
PubChem CID171358745
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol
SMILESOc1ccc(C[C@@H]2CN[C@H](Cc3ccccc3)CN2)cc1
InChIInChI=1S/C18H22N2O/c21-18-8-6-15(7-9-18)11-17-13-19-16(12-20-17)10-14-4-2-1-3-5-14/h1-9,16-17,19-21H,10-13H2/t16-,17-/m1/s1
InChIKeyWCFSXUQMJCCIDM-IAGOWNOFSA-N
XLogP2.11
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol?
The IUPAC name of 4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol (CID 171358745) is 4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol?
The canonical SMILES for 4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol is Oc1ccc(C[C@@H]2CN[C@H](Cc3ccccc3)CN2)cc1.
What is the InChIKey of 4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol?
The InChIKey is WCFSXUQMJCCIDM-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H22N2O/c21-18-8-6-15(7-9-18)11-17-13-19-16(12-20-17)10-14-4-2-1-3-5-14/h1-9,16-17,19-21H,10-13H2/t16-,17-/m1/s1.
What are the key properties of 4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol?
4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol has a molecular weight of 282.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol is sourced from PubChem (CID 171358745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).