4-(2-aminopropan-2-yl)-3-ethylbenzoic acid

C12H17NO2 — CID 130408549

IUPAC4-(2-aminopropan-2-yl)-3-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)ccc1C(C)(C)N
InChIInChI=1S/C12H17NO2/c1-4-8-7-9(11(14)15)5-6-10(8)12(2,3)13/h5-7H,4,13H2,1-3H3,(H,14,15)
InChIKeySHVFXDWQTIVNPH-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.14
Rot. Bonds3

About 4-(2-aminopropan-2-yl)-3-ethylbenzoic acid

4-(2-aminopropan-2-yl)-3-ethylbenzoic acid (PubChem CID 130408549) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-(2-aminopropan-2-yl)-3-ethylbenzoic acid.

Molecular Properties

Compound Name4-(2-aminopropan-2-yl)-3-ethylbenzoic acid
PubChem CID130408549
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-(2-aminopropan-2-yl)-3-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)ccc1C(C)(C)N
InChIInChI=1S/C12H17NO2/c1-4-8-7-9(11(14)15)5-6-10(8)12(2,3)13/h5-7H,4,13H2,1-3H3,(H,14,15)
InChIKeySHVFXDWQTIVNPH-UHFFFAOYSA-N
XLogP2.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-ethylbenzoic acid
CID 21412279
4-[2-(4-carboxy-2-prop-2-enylphenyl)propan-2-yl]-3-prop-2-enylbenzoic acid
CID 139984782
3-ethyl-4-(iodomethyl)benzoic acid
CID 91883748
4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid
CID 22140263
4-ethyl-3-sulfanylbenzoic acid
CID 91874390
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
3-amino-4-tert-butylbenzoic acid;hydrochloride
CID 119099217
3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid
CID 55295793
3-ethyl-4-hydroxybenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 70424443
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropan-2-yl)-3-ethylbenzoic acid?
The IUPAC name of 4-(2-aminopropan-2-yl)-3-ethylbenzoic acid (CID 130408549) is 4-(2-aminopropan-2-yl)-3-ethylbenzoic acid.
What is the SMILES notation for 4-(2-aminopropan-2-yl)-3-ethylbenzoic acid?
The canonical SMILES for 4-(2-aminopropan-2-yl)-3-ethylbenzoic acid is CCc1cc(C(=O)O)ccc1C(C)(C)N.
What is the InChIKey of 4-(2-aminopropan-2-yl)-3-ethylbenzoic acid?
The InChIKey is SHVFXDWQTIVNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-8-7-9(11(14)15)5-6-10(8)12(2,3)13/h5-7H,4,13H2,1-3H3,(H,14,15).
What are the key properties of 4-(2-aminopropan-2-yl)-3-ethylbenzoic acid?
4-(2-aminopropan-2-yl)-3-ethylbenzoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropan-2-yl)-3-ethylbenzoic acid is sourced from PubChem (CID 130408549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).