3-methyl-4-(methylaminomethyl)benzoic acid

C10H13NO2 — CID 117219353

IUPAC3-methyl-4-(methylaminomethyl)benzoic acid
SMILESCNCc1ccc(C(=O)O)cc1C
InChIInChI=1S/C10H13NO2/c1-7-5-8(10(12)13)3-4-9(7)6-11-2/h3-5,11H,6H2,1-2H3,(H,12,13)
InChIKeyWOKYZRQRJQGXGV-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.41
Rot. Bonds3

About 3-methyl-4-(methylaminomethyl)benzoic acid

3-methyl-4-(methylaminomethyl)benzoic acid (PubChem CID 117219353) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-methyl-4-(methylaminomethyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(methylaminomethyl)benzoic acid
PubChem CID117219353
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-methyl-4-(methylaminomethyl)benzoic acid
SMILESCNCc1ccc(C(=O)O)cc1C
InChIInChI=1S/C10H13NO2/c1-7-5-8(10(12)13)3-4-9(7)6-11-2/h3-5,11H,6H2,1-2H3,(H,12,13)
InChIKeyWOKYZRQRJQGXGV-UHFFFAOYSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
CID 117219352
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid
CID 163975260
4-[(2R)-2-aminopropyl]-3-methylbenzoic acid
CID 91048329
3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 154014889
1-(4-tert-butyl-2-methylphenyl)-N-methylmethanamine;molecular hydrogen
CID 176703161
3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 114485600
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314
methane;4-(methylaminomethyl)benzoic acid
CID 159753139

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(methylaminomethyl)benzoic acid?
The IUPAC name of 3-methyl-4-(methylaminomethyl)benzoic acid (CID 117219353) is 3-methyl-4-(methylaminomethyl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(methylaminomethyl)benzoic acid?
The canonical SMILES for 3-methyl-4-(methylaminomethyl)benzoic acid is CNCc1ccc(C(=O)O)cc1C.
What is the InChIKey of 3-methyl-4-(methylaminomethyl)benzoic acid?
The InChIKey is WOKYZRQRJQGXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7-5-8(10(12)13)3-4-9(7)6-11-2/h3-5,11H,6H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-4-(methylaminomethyl)benzoic acid?
3-methyl-4-(methylaminomethyl)benzoic acid has a molecular weight of 179.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(methylaminomethyl)benzoic acid is sourced from PubChem (CID 117219353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).