5-(1-aminoethyl)-2,4-dimethylbenzoic acid

C11H15NO2 — CID 55296170

IUPAC5-(1-aminoethyl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(C)N)cc1C(=O)O
InChIInChI=1S/C11H15NO2/c1-6-4-7(2)10(11(13)14)5-9(6)8(3)12/h4-5,8H,12H2,1-3H3,(H,13,14)
InChIKeyOEAMXULBEIZCFE-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.02
Rot. Bonds2

About 5-(1-aminoethyl)-2,4-dimethylbenzoic acid

5-(1-aminoethyl)-2,4-dimethylbenzoic acid (PubChem CID 55296170) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 5-(1-aminoethyl)-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(1-aminoethyl)-2,4-dimethylbenzoic acid
PubChem CID55296170
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name5-(1-aminoethyl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(C)N)cc1C(=O)O
InChIInChI=1S/C11H15NO2/c1-6-4-7(2)10(11(13)14)5-9(6)8(3)12/h4-5,8H,12H2,1-3H3,(H,13,14)
InChIKeyOEAMXULBEIZCFE-UHFFFAOYSA-N
XLogP2.02
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid
CID 117380953
CID 162313209
CID 162313209
3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid
CID 130826868
4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride
CID 66868233
4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285
3-(1-aminoethyl)-4,5-dimethylbenzoic acid
CID 117283854
4-(1-aminoethyl)-2,5-difluorobenzoic acid
CID 117289743
5-iodo-2,4-dimethylbenzoic acid
CID 23091875
5,12,17,18-tetramethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarboxylic acid
CID 163726690
2-fluoro-5-(1-hydroxyethyl)-4-methylbenzoic acid
CID 117287628
1-[5-[(1R)-1-hydroxyethyl]-2,4-dimethylphenyl]ethanone
CID 131972140
2-methyl-4-propan-2-yl-5-sulfinobenzoic acid
CID 10824084

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethyl)-2,4-dimethylbenzoic acid?
The IUPAC name of 5-(1-aminoethyl)-2,4-dimethylbenzoic acid (CID 55296170) is 5-(1-aminoethyl)-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-(1-aminoethyl)-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-(1-aminoethyl)-2,4-dimethylbenzoic acid is Cc1cc(C)c(C(C)N)cc1C(=O)O.
What is the InChIKey of 5-(1-aminoethyl)-2,4-dimethylbenzoic acid?
The InChIKey is OEAMXULBEIZCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-6-4-7(2)10(11(13)14)5-9(6)8(3)12/h4-5,8H,12H2,1-3H3,(H,13,14).
What are the key properties of 5-(1-aminoethyl)-2,4-dimethylbenzoic acid?
5-(1-aminoethyl)-2,4-dimethylbenzoic acid has a molecular weight of 193.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethyl)-2,4-dimethylbenzoic acid is sourced from PubChem (CID 55296170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).