3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid

C15H21NO2 — CID 60839372

IUPAC3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid
SMILESCc1cc(C)cc(CN(CCC(=O)O)C2CC2)c1
InChIInChI=1S/C15H21NO2/c1-11-7-12(2)9-13(8-11)10-16(14-3-4-14)6-5-15(17)18/h7-9,14H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyXSTLLKUVXZSKOC-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.74
Rot. Bonds6

About 3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid

3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid (PubChem CID 60839372) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid
PubChem CID60839372
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid
SMILESCc1cc(C)cc(CN(CCC(=O)O)C2CC2)c1
InChIInChI=1S/C15H21NO2/c1-11-7-12(2)9-13(8-11)10-16(14-3-4-14)6-5-15(17)18/h7-9,14H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyXSTLLKUVXZSKOC-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[cyclopropyl-[(3-hydroxyphenyl)methyl]amino]propanoic acid
CID 65054828
3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid
CID 114454911
3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid
CID 82327896
3-[cyclopropyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]propanoic acid
CID 60840037
3-[cyclopropyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65054438
3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 55041385
3-[cyclopropyl(thiophen-3-ylmethyl)amino]propanoic acid
CID 60838165
3-[(4-carbamoylphenyl)methyl-cyclopropylamino]propanoic acid
CID 60840216
3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 54898747
3-[benzyl(cyclohexyl)amino]propanoic acid
CID 82327522
3-[cyclopropyl-[(2-ethylphenyl)methyl]amino]propanoic acid
CID 65054443
N-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine
CID 80673272

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid (CID 60839372) is 3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid is Cc1cc(C)cc(CN(CCC(=O)O)C2CC2)c1.
What is the InChIKey of 3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid?
The InChIKey is XSTLLKUVXZSKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-7-12(2)9-13(8-11)10-16(14-3-4-14)6-5-15(17)18/h7-9,14H,3-6,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid?
3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 60839372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).