3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid

C15H21NO2 — CID 117107841

IUPAC3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)C2CC2)cc1N(C)C
InChIInChI=1S/C15H21NO2/c1-10-4-5-12(8-14(10)16(2)3)13(9-15(17)18)11-6-7-11/h4-5,8,11,13H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyBCOWNRZJORGLJM-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.03
Rot. Bonds5

About 3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid

3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid (PubChem CID 117107841) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid
PubChem CID117107841
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)C2CC2)cc1N(C)C
InChIInChI=1S/C15H21NO2/c1-10-4-5-12(8-14(10)16(2)3)13(9-15(17)18)11-6-7-11/h4-5,8,11,13H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyBCOWNRZJORGLJM-UHFFFAOYSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid
CID 117423160
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117453862
3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid
CID 117107854
3-cyclopropyl-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 112512772
(1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304311
3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
CID 82291605
3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid
CID 117364715
3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide
CID 82079052
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid (CID 117107841) is 3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid is Cc1ccc(C(CC(=O)O)C2CC2)cc1N(C)C.
What is the InChIKey of 3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid?
The InChIKey is BCOWNRZJORGLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-4-5-12(8-14(10)16(2)3)13(9-15(17)18)11-6-7-11/h4-5,8,11,13H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid?
3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid is sourced from PubChem (CID 117107841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).