3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid

C17H25NO2 — CID 117107854

IUPAC3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid
SMILESCC(C)c1ccc(N(C)C)c(C(CC(=O)O)C2CC2)c1
InChIInChI=1S/C17H25NO2/c1-11(2)13-7-8-16(18(3)4)15(9-13)14(10-17(19)20)12-5-6-12/h7-9,11-12,14H,5-6,10H2,1-4H3,(H,19,20)
InChIKeyKPBMKWDLDJRPLV-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.84
Rot. Bonds6

About 3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid

3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid (PubChem CID 117107854) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid
PubChem CID117107854
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid
SMILESCC(C)c1ccc(N(C)C)c(C(CC(=O)O)C2CC2)c1
InChIInChI=1S/C17H25NO2/c1-11(2)13-7-8-16(18(3)4)15(9-13)14(10-17(19)20)12-5-6-12/h7-9,11-12,14H,5-6,10H2,1-4H3,(H,19,20)
InChIKeyKPBMKWDLDJRPLV-UHFFFAOYSA-N
XLogP3.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.84
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
3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid
CID 117107841
3-cyclopropyl-3-(4-fluoro-3-propan-2-ylphenyl)propanoic acid
CID 117379319
3-cyclopropyl-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 117383662
3-cyclopropyl-3-(2-methoxy-5-pentan-3-ylphenyl)propanoic acid
CID 117469302
3-cyclopropyl-3-[4-(difluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 117393605
3-cyclopropyl-3-(3-methoxy-4-propan-2-ylphenyl)propanoic acid
CID 117410585
3-cyclopropyl-3-(2,5-dimethoxy-4-propan-2-ylphenyl)propanoic acid
CID 117472178
3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid
CID 117398801
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid
CID 117451453
3-cyclopropyl-3-(2-fluoro-3,5-dimethylphenyl)propanoic acid
CID 117344917

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid (CID 117107854) is 3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid is CC(C)c1ccc(N(C)C)c(C(CC(=O)O)C2CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid?
The InChIKey is KPBMKWDLDJRPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-11(2)13-7-8-16(18(3)4)15(9-13)14(10-17(19)20)12-5-6-12/h7-9,11-12,14H,5-6,10H2,1-4H3,(H,19,20).
What are the key properties of 3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid?
3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid is sourced from PubChem (CID 117107854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).