2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid

C18H21NO2 — CID 104548755

IUPAC2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
SMILESCc1ccccc1CN(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C18H21NO2/c1-14-7-3-4-9-16(14)13-19(2)12-11-15-8-5-6-10-17(15)18(20)21/h3-10H,11-13H2,1-2H3,(H,20,21)
InChIKeyYLRJZZOFXSNBEA-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.37
Rot. Bonds6

About 2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid

2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid (PubChem CID 104548755) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
PubChem CID104548755
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
SMILESCc1ccccc1CN(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C18H21NO2/c1-14-7-3-4-9-16(14)13-19(2)12-11-15-8-5-6-10-17(15)18(20)21/h3-10H,11-13H2,1-2H3,(H,20,21)
InChIKeyYLRJZZOFXSNBEA-UHFFFAOYSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid
CID 104548913
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671
2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid
CID 104548854
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid
CID 104548760
2-[[ethyl(methyl)amino]methyl]benzoic acid
CID 43473290
2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
CID 104548782
2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid
CID 104548852
2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 107119523
2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 120690659

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid (CID 104548755) is 2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid is Cc1ccccc1CN(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid?
The InChIKey is YLRJZZOFXSNBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-14-7-3-4-9-16(14)13-19(2)12-11-15-8-5-6-10-17(15)18(20)21/h3-10H,11-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid?
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid has a molecular weight of 283.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 104548755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).