3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid

C11H15NO2 — CID 55295793

IUPAC3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1[C@@H](C)N
InChIInChI=1S/C11H15NO2/c1-3-8-4-5-9(11(13)14)6-10(8)7(2)12/h4-7H,3,12H2,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyPJTVAYYZTGIVOZ-SSDOTTSWSA-N
MW193.25 g/mol
LogP1.97
Rot. Bonds3

About 3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid

3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid (PubChem CID 55295793) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid
PubChem CID55295793
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1[C@@H](C)N
InChIInChI=1S/C11H15NO2/c1-3-8-4-5-9(11(13)14)6-10(8)7(2)12/h4-7H,3,12H2,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyPJTVAYYZTGIVOZ-SSDOTTSWSA-N
XLogP1.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-aminoethyl)-4-methoxybenzoic acid
CID 105448791
(1S)-1-(2-ethyl-5-fluorophenyl)ethanamine
CID 130619359
4-[(2R)-2-aminopropyl]-3-methylbenzoic acid
CID 91048329
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-ethyl-3-sulfanylbenzoic acid
CID 91874390
3-[(1S)-1-aminopropyl]-4-bromobenzoic acid
CID 130730196
4-[(2R)-2-aminopropyl]-3-fluorobenzoic acid
CID 90925174
4-[(2R)-2-aminopropyl]-3-iodobenzoic acid
CID 130607749
3-ethyl-4-(iodomethyl)benzoic acid
CID 91883748
4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780469
3-(1-aminoethyl)-4,5-dimethylbenzoic acid
CID 117283854
3-(1-aminopentyl)-4-fluorobenzoic acid
CID 138110302

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid?
The IUPAC name of 3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid (CID 55295793) is 3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid.
What is the SMILES notation for 3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid?
The canonical SMILES for 3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1[C@@H](C)N.
What is the InChIKey of 3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid?
The InChIKey is PJTVAYYZTGIVOZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-8-4-5-9(11(13)14)6-10(8)7(2)12/h4-7H,3,12H2,1-2H3,(H,13,14)/t7-/m1/s1.
What are the key properties of 3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid?
3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid has a molecular weight of 193.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid is sourced from PubChem (CID 55295793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).