2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid

C13H19NO3 — CID 107112082

IUPAC2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid
SMILESCOCC(C)N(C)c1c(C)cccc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-9-6-5-7-11(13(15)16)12(9)14(3)10(2)8-17-4/h5-7,10H,8H2,1-4H3,(H,15,16)
InChIKeyLWHIWIGFRJEDGN-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.16
Rot. Bonds5

About 2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid

2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid (PubChem CID 107112082) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid
PubChem CID107112082
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid
SMILESCOCC(C)N(C)c1c(C)cccc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-9-6-5-7-11(13(15)16)12(9)14(3)10(2)8-17-4/h5-7,10H,8H2,1-4H3,(H,15,16)
InChIKeyLWHIWIGFRJEDGN-UHFFFAOYSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid
CID 117065479
2-amino-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzamide
CID 61109501
2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid
CID 107112105
3-fluoro-2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzoic acid
CID 62648719
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid
CID 62649994
5-[1-methoxypropan-2-yl(methyl)amino]pyridine-2-carboxylic acid
CID 115490822
N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 11831821
2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid
CID 107112199
3-chloro-2-[1-methoxypropan-2-yl(methyl)amino]pyridine-4-carboxylic acid
CID 107062369
2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108566
2-(dimethylamino)benzene-1,3-dicarboxylic acid
CID 22767033

Frequently Asked Questions

What is the IUPAC name of 2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid (CID 107112082) is 2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid is COCC(C)N(C)c1c(C)cccc1C(=O)O.
What is the InChIKey of 2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid?
The InChIKey is LWHIWIGFRJEDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-6-5-7-11(13(15)16)12(9)14(3)10(2)8-17-4/h5-7,10H,8H2,1-4H3,(H,15,16).
What are the key properties of 2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid?
2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 107112082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).