2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid

C14H21NO3 — CID 83969872

IUPAC2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccccc1CC(C(=O)O)N(C)C
InChIInChI=1S/C14H21NO3/c1-10(2)18-13-8-6-5-7-11(13)9-12(14(16)17)15(3)4/h5-8,10,12H,9H2,1-4H3,(H,16,17)
InChIKeyCCWJHHAZRQJRBJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.03
Rot. Bonds6

About 2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid

2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid (PubChem CID 83969872) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid
PubChem CID83969872
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccccc1CC(C(=O)O)N(C)C
InChIInChI=1S/C14H21NO3/c1-10(2)18-13-8-6-5-7-11(13)9-12(14(16)17)15(3)4/h5-8,10,12H,9H2,1-4H3,(H,16,17)
InChIKeyCCWJHHAZRQJRBJ-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl-[2-(2-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119228442
3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid
CID 119911747
2-[[2-(2-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119225488
2-[(2-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 54959628
N,N-dimethyl-2-[(2-propan-2-yloxyphenyl)methylamino]propanamide
CID 43778094
2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid
CID 102571645
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid
CID 100554122
3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
CID 82133187
(2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
CID 94693271
N-(1-aminopropan-2-yl)-N-methyl-2-(2-propan-2-yloxyphenyl)acetamide
CID 119582125
(2S)-2-amino-N-[(2-propan-2-yloxyphenyl)methyl]propanamide
CID 83294447
2-[cyclopropyl-[2-(2-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119203020

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid (CID 83969872) is 2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid is CC(C)Oc1ccccc1CC(C(=O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is CCWJHHAZRQJRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)18-13-8-6-5-7-11(13)9-12(14(16)17)15(3)4/h5-8,10,12H,9H2,1-4H3,(H,16,17).
What are the key properties of 2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid?
2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 83969872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).