2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride

C14H22Cl2N2O2 — CID 117046322

IUPAC2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride
SMILESCC(C(=O)O)c1cccc(CN2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C14H20N2O2.2ClH/c1-11(14(17)18)13-4-2-3-12(9-13)10-16-7-5-15-6-8-16;;/h2-4,9,11,15H,5-8,10H2,1H3,(H,17,18);2*1H
InChIKeyCWLDYNDODYBGHF-UHFFFAOYSA-N
MW321.25 g/mol
LogP2.12
Rot. Bonds4

About 2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride

2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride (PubChem CID 117046322) has the molecular formula C14H22Cl2N2O2 and a molecular weight of 321.25 g/mol. Its IUPAC name is 2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride
PubChem CID117046322
Molecular FormulaC14H22Cl2N2O2
Molecular Weight321.25 g/mol
Exact Mass320.11
IUPAC Name2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride
SMILESCC(C(=O)O)c1cccc(CN2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C14H20N2O2.2ClH/c1-11(14(17)18)13-4-2-3-12(9-13)10-16-7-5-15-6-8-16;;/h2-4,9,11,15H,5-8,10H2,1H3,(H,17,18);2*1H
InChIKeyCWLDYNDODYBGHF-UHFFFAOYSA-N
XLogP2.12
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 3014358
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CID 23023149
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
N-(3-methylbutyl)-3-(piperazin-1-ylmethyl)benzamide
CID 82166284
2-hydroxy-2-[4-(piperazin-1-ylmethyl)phenyl]acetic acid
CID 117379200
1-[[3-(3-methylbutoxy)phenyl]methyl]piperazine
CID 4279742
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
azane;1-benzylpiperazine
CID 174866973
2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 82619611
piperazin-1-ylmethyl 2-phenylpropanoate
CID 90094069
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739

Frequently Asked Questions

What is the IUPAC name of 2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride?
The IUPAC name of 2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride (CID 117046322) is 2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride.
What is the SMILES notation for 2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride?
The canonical SMILES for 2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride is CC(C(=O)O)c1cccc(CN2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride?
The InChIKey is CWLDYNDODYBGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.2ClH/c1-11(14(17)18)13-4-2-3-12(9-13)10-16-7-5-15-6-8-16;;/h2-4,9,11,15H,5-8,10H2,1H3,(H,17,18);2*1H.
What are the key properties of 2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride?
2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride has a molecular weight of 321.25 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 117046322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).