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

C13H19NO2 — CID 104548831

IUPAC2-[2-[methyl(propyl)amino]ethyl]benzoic acid
SMILESCCCN(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C13H19NO2/c1-3-9-14(2)10-8-11-6-4-5-7-12(11)13(15)16/h4-7H,3,8-10H2,1-2H3,(H,15,16)
InChIKeySLQXUZOJWNKUCY-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.27
Rot. Bonds6

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

2-[2-[methyl(propyl)amino]ethyl]benzoic acid (PubChem CID 104548831) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[2-[methyl(propyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl(propyl)amino]ethyl]benzoic acid
PubChem CID104548831
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[2-[methyl(propyl)amino]ethyl]benzoic acid
SMILESCCCN(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C13H19NO2/c1-3-9-14(2)10-8-11-6-4-5-7-12(11)13(15)16/h4-7H,3,8-10H2,1-2H3,(H,15,16)
InChIKeySLQXUZOJWNKUCY-UHFFFAOYSA-N
XLogP2.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
CID 104548782
2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid
CID 104548913
2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid
CID 104548854
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid
CID 104548852
azane;2-butylbenzoic acid
CID 174819524
2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
CID 113425742
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid
CID 104548858
2-[2-(dipropylamino)-2-oxoethyl]benzoic acid
CID 112568579

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(propyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl(propyl)amino]ethyl]benzoic acid (CID 104548831) is 2-[2-[methyl(propyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl(propyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl(propyl)amino]ethyl]benzoic acid is CCCN(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[methyl(propyl)amino]ethyl]benzoic acid?
The InChIKey is SLQXUZOJWNKUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-9-14(2)10-8-11-6-4-5-7-12(11)13(15)16/h4-7H,3,8-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-[methyl(propyl)amino]ethyl]benzoic acid?
2-[2-[methyl(propyl)amino]ethyl]benzoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(propyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104548831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).