4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride

C13H19ClN2O2 — CID 135156370

IUPAC4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
SMILESC[C@H]1CNCCN1Cc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C13H18N2O2.ClH/c1-10-8-14-6-7-15(10)9-11-2-4-12(5-3-11)13(16)17;/h2-5,10,14H,6-9H2,1H3,(H,16,17);1H/t10-;/m0./s1
InChIKeyADQNSBNTVFDEOH-PPHPATTJSA-N
MW270.76 g/mol
LogP1.60
Rot. Bonds3

About 4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride

4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride (PubChem CID 135156370) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
PubChem CID135156370
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
SMILESC[C@H]1CNCCN1Cc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C13H18N2O2.ClH/c1-10-8-14-6-7-15(10)9-11-2-4-12(5-3-11)13(16)17;/h2-5,10,14H,6-9H2,1H3,(H,16,17);1H/t10-;/m0./s1
InChIKeyADQNSBNTVFDEOH-PPHPATTJSA-N
XLogP1.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2R)-2-methylpiperazin-1-yl]methyl]benzamide
CID 82713644
1-[(4-iodophenyl)methyl]-2-methylpiperazine;hydrochloride
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2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 50999929
(2S)-1-[(3-chloro-4-methylphenyl)methyl]-2-methylpiperazine;hydrochloride
CID 120839112
(2S)-2-methyl-1-(pyridin-4-ylmethyl)piperazine
CID 82756317
4-[[(2S)-2-benzylpiperazin-1-yl]methyl]benzoic acid
CID 45072762
4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414062
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylpiperazine;hydrochloride
CID 119916469
(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine
CID 95656909
4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid
CID 115312935
1-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpiperazine
CID 82299031
(2S)-2-methyl-1-(thiophen-3-ylmethyl)piperazine
CID 82755314

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride (CID 135156370) is 4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride is C[C@H]1CNCCN1Cc1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride?
The InChIKey is ADQNSBNTVFDEOH-PPHPATTJSA-N. The full InChI is InChI=1S/C13H18N2O2.ClH/c1-10-8-14-6-7-15(10)9-11-2-4-12(5-3-11)13(16)17;/h2-5,10,14H,6-9H2,1H3,(H,16,17);1H/t10-;/m0./s1.
What are the key properties of 4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride?
4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride has a molecular weight of 270.76 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 135156370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).