3-methylbenzoic acid;1-methylpiperazine

C13H20N2O2 — CID 174580798

IUPAC3-methylbenzoic acid;1-methylpiperazine
SMILESCN1CCNCC1.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H8O2.C5H12N2/c1-6-3-2-4-7(5-6)8(9)10;1-7-4-2-6-3-5-7/h2-5H,1H3,(H,9,10);6H,2-5H2,1H3
InChIKeyOCWZRXRDTLBKKC-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.21
Rot. Bonds1

About 3-methylbenzoic acid;1-methylpiperazine

3-methylbenzoic acid;1-methylpiperazine (PubChem CID 174580798) has the molecular formula C13H20N2O2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-methylbenzoic acid;1-methylpiperazine.

Molecular Properties

Compound Name3-methylbenzoic acid;1-methylpiperazine
PubChem CID174580798
Molecular FormulaC13H20N2O2
Molecular Weight236.32 g/mol
Exact Mass236.15
IUPAC Name3-methylbenzoic acid;1-methylpiperazine
SMILESCN1CCNCC1.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H8O2.C5H12N2/c1-6-3-2-4-7(5-6)8(9)10;1-7-4-2-6-3-5-7/h2-5H,1H3,(H,9,10);6H,2-5H2,1H3
InChIKeyOCWZRXRDTLBKKC-UHFFFAOYSA-N
XLogP1.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylbenzoic acid
CID 7418
piperazin-1-yl 3-methylbenzoate
CID 175416876
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benzene-1,3-diol;3-methylbenzoic acid
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(3-methylphenyl)-(1-methylpiperazin-2-yl)methanone
CID 116919749
3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine
CID 70300350
1-[2-(3-methylphenyl)prop-2-enyl]piperazine
CID 82509183
3-methyl-N-(4-methylpiperazin-1-yl)benzamide
CID 872229
3-methylbenzoic acid;3-methylideneoxiran-2-one
CID 174975521
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 28709214
benzoic acid;1,4-dimethylpiperazine
CID 166460840
N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454797

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzoic acid;1-methylpiperazine?
The IUPAC name of 3-methylbenzoic acid;1-methylpiperazine (CID 174580798) is 3-methylbenzoic acid;1-methylpiperazine.
What is the SMILES notation for 3-methylbenzoic acid;1-methylpiperazine?
The canonical SMILES for 3-methylbenzoic acid;1-methylpiperazine is CN1CCNCC1.Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-methylbenzoic acid;1-methylpiperazine?
The InChIKey is OCWZRXRDTLBKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C5H12N2/c1-6-3-2-4-7(5-6)8(9)10;1-7-4-2-6-3-5-7/h2-5H,1H3,(H,9,10);6H,2-5H2,1H3.
What are the key properties of 3-methylbenzoic acid;1-methylpiperazine?
3-methylbenzoic acid;1-methylpiperazine has a molecular weight of 236.32 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzoic acid;1-methylpiperazine is sourced from PubChem (CID 174580798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).