2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol

C15H21ClN2O3 — CID 98576071

IUPAC2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol
SMILESCN1CCN(Cc2cc3c(cc2Cl)OCO3)C[C@H]1CCO
InChIInChI=1S/C15H21ClN2O3/c1-17-3-4-18(9-12(17)2-5-19)8-11-6-14-15(7-13(11)16)21-10-20-14/h6-7,12,19H,2-5,8-10H2,1H3/t12-/m1/s1
InChIKeyPPMJOPXJAGHPIB-GFCCVEGCSA-N
MW312.80 g/mol
LogP1.57
Rot. Bonds4

About 2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol

2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol (PubChem CID 98576071) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol
PubChem CID98576071
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol
SMILESCN1CCN(Cc2cc3c(cc2Cl)OCO3)C[C@H]1CCO
InChIInChI=1S/C15H21ClN2O3/c1-17-3-4-18(9-12(17)2-5-19)8-11-6-14-15(7-13(11)16)21-10-20-14/h6-7,12,19H,2-5,8-10H2,1H3/t12-/m1/s1
InChIKeyPPMJOPXJAGHPIB-GFCCVEGCSA-N
XLogP1.57
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol with MolForge

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Related Compounds

2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol
CID 28770030
2-[(2R)-4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-1-methylpiperazin-2-yl]ethanol
CID 98575794
2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
CID 110211476
2-[(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 92770253
2-[4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-methylpiperazin-2-yl]ethanol
CID 45190547
2-[(2R)-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylpiperazin-2-yl]ethanol
CID 98589178
2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126435985
2-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol
CID 45213559
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937
[(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol
CID 99973684
3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 45187219
3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42404378

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol (CID 98576071) is 2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol is CN1CCN(Cc2cc3c(cc2Cl)OCO3)C[C@H]1CCO.
What is the InChIKey of 2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol?
The InChIKey is PPMJOPXJAGHPIB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-17-3-4-18(9-12(17)2-5-19)8-11-6-14-15(7-13(11)16)21-10-20-14/h6-7,12,19H,2-5,8-10H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol?
2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol has a molecular weight of 312.80 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol is sourced from PubChem (CID 98576071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).