2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid

C14H21NO3 — CID 81056950

IUPAC2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid
SMILESCc1cc(N(C)CCOC(C)C)ccc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-10(2)18-8-7-15(4)12-5-6-13(14(16)17)11(3)9-12/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)
InChIKeyDXHHAIVCKOMRER-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.55
Rot. Bonds6

About 2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid

2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid (PubChem CID 81056950) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid
PubChem CID81056950
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid
SMILESCc1cc(N(C)CCOC(C)C)ccc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-10(2)18-8-7-15(4)12-5-6-13(14(16)17)11(3)9-12/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)
InChIKeyDXHHAIVCKOMRER-UHFFFAOYSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-methoxyethyl(methyl)amino]-2-methylbenzoic acid
CID 62135793
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 79850557
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid
CID 113400011
N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline
CID 81057034
1-N,4-dimethyl-1-N-(2-propan-2-yloxyethyl)benzene-1,3-diamine
CID 81059168
4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid
CID 55038670
2-[methyl(2-propan-2-yloxyethyl)amino]quinoline-3-carboxylic acid
CID 81036849
2-methyl-4-(N-methylanilino)benzoic acid
CID 62136290
5-methyl-6-[methyl(2-propan-2-yloxyethyl)amino]pyridine-3-carboxylic acid
CID 81057588
5-fluoro-2-[methyl(2-propan-2-yloxyethyl)amino]pyridine-3-carboxylic acid
CID 114034507
3-amino-2-[methyl(2-propan-2-yloxyethyl)amino]pyridine-4-carboxylic acid
CID 81061551
1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid
CID 106767321

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid?
The IUPAC name of 2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid (CID 81056950) is 2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid is Cc1cc(N(C)CCOC(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid?
The InChIKey is DXHHAIVCKOMRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)18-8-7-15(4)12-5-6-13(14(16)17)11(3)9-12/h5-6,9-10H,7-8H2,1-4H3,(H,16,17).
What are the key properties of 2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid?
2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid is sourced from PubChem (CID 81056950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).