4-(dimethylamino)benzoic acid;2-ethylbenzoic acid

C18H21NO4 — CID 159516213

IUPAC4-(dimethylamino)benzoic acid;2-ethylbenzoic acid
SMILESCCc1ccccc1C(=O)O.CN(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H11NO2.C9H10O2/c1-10(2)8-5-3-7(4-6-8)9(11)12;1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,1-2H3,(H,11,12);3-6H,2H2,1H3,(H,10,11)
InChIKeyMBFOJSPDDKZYDW-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.40
Rot. Bonds4

About 4-(dimethylamino)benzoic acid;2-ethylbenzoic acid

4-(dimethylamino)benzoic acid;2-ethylbenzoic acid (PubChem CID 159516213) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-(dimethylamino)benzoic acid;2-ethylbenzoic acid.

Molecular Properties

Compound Name4-(dimethylamino)benzoic acid;2-ethylbenzoic acid
PubChem CID159516213
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name4-(dimethylamino)benzoic acid;2-ethylbenzoic acid
SMILESCCc1ccccc1C(=O)O.CN(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H11NO2.C9H10O2/c1-10(2)8-5-3-7(4-6-8)9(11)12;1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,1-2H3,(H,11,12);3-6H,2H2,1H3,(H,10,11)
InChIKeyMBFOJSPDDKZYDW-UHFFFAOYSA-N
XLogP3.40
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylbenzoic acid;tungsten
CID 23518478
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
CID 69397190
CID 69397190
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CID 67236590
4-(dimethylamino)benzoic acid;ethoxyethane
CID 69006892
2-[[4-(dimethylamino)benzoyl]-methylamino]benzoic acid
CID 43823080
4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 39359993
4-aminobenzoic acid;4-N,4-N-dimethylbenzene-1,4-diamine
CID 144734736
2-[[ethyl(methyl)amino]methyl]benzoic acid
CID 43473290
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid
CID 174923896

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)benzoic acid;2-ethylbenzoic acid?
The IUPAC name of 4-(dimethylamino)benzoic acid;2-ethylbenzoic acid (CID 159516213) is 4-(dimethylamino)benzoic acid;2-ethylbenzoic acid.
What is the SMILES notation for 4-(dimethylamino)benzoic acid;2-ethylbenzoic acid?
The canonical SMILES for 4-(dimethylamino)benzoic acid;2-ethylbenzoic acid is CCc1ccccc1C(=O)O.CN(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(dimethylamino)benzoic acid;2-ethylbenzoic acid?
The InChIKey is MBFOJSPDDKZYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C9H10O2/c1-10(2)8-5-3-7(4-6-8)9(11)12;1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,1-2H3,(H,11,12);3-6H,2H2,1H3,(H,10,11).
What are the key properties of 4-(dimethylamino)benzoic acid;2-ethylbenzoic acid?
4-(dimethylamino)benzoic acid;2-ethylbenzoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)benzoic acid;2-ethylbenzoic acid is sourced from PubChem (CID 159516213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).