3-(1-aminoethyl)-4,5-dimethylbenzoic acid

C11H15NO2 — CID 117283854

IUPAC3-(1-aminoethyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C(C)N)c1C
InChIInChI=1S/C11H15NO2/c1-6-4-9(11(13)14)5-10(7(6)2)8(3)12/h4-5,8H,12H2,1-3H3,(H,13,14)
InChIKeyIEIAKVJCVCJRQC-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.02
Rot. Bonds2

About 3-(1-aminoethyl)-4,5-dimethylbenzoic acid

3-(1-aminoethyl)-4,5-dimethylbenzoic acid (PubChem CID 117283854) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-(1-aminoethyl)-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(1-aminoethyl)-4,5-dimethylbenzoic acid
PubChem CID117283854
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name3-(1-aminoethyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C(C)N)c1C
InChIInChI=1S/C11H15NO2/c1-6-4-9(11(13)14)5-10(7(6)2)8(3)12/h4-5,8H,12H2,1-3H3,(H,13,14)
InChIKeyIEIAKVJCVCJRQC-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

3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 55274678
3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid
CID 171254903
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid
CID 171258273
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
CID 66514513
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258274
3-iodo-4,5-dimethylbenzoic acid
CID 81431069
CID 88981882
CID 88981882
3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid
CID 43140705
3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid
CID 171258237
5-(1-aminoethyl)-2,4-dimethylbenzoic acid
CID 55296170
3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid
CID 55295793
3-(1-aminoethyl)-4-methoxybenzoic acid
CID 105448791

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(1-aminoethyl)-4,5-dimethylbenzoic acid (CID 117283854) is 3-(1-aminoethyl)-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(1-aminoethyl)-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(1-aminoethyl)-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C(C)N)c1C.
What is the InChIKey of 3-(1-aminoethyl)-4,5-dimethylbenzoic acid?
The InChIKey is IEIAKVJCVCJRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-6-4-9(11(13)14)5-10(7(6)2)8(3)12/h4-5,8H,12H2,1-3H3,(H,13,14).
What are the key properties of 3-(1-aminoethyl)-4,5-dimethylbenzoic acid?
3-(1-aminoethyl)-4,5-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 3-(1-aminoethyl)-4,5-dimethylbenzoic acid is sourced from PubChem (CID 117283854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).