2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid

C13H17NO3 — CID 117342168

IUPAC2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid
SMILESCN(C)c1ccc(O)c(C2(CC(=O)O)CC2)c1
InChIInChI=1S/C13H17NO3/c1-14(2)9-3-4-11(15)10(7-9)13(5-6-13)8-12(16)17/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeySSYQCQAFDBVNNG-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.96
Rot. Bonds4

About 2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid

2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid (PubChem CID 117342168) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid
PubChem CID117342168
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid
SMILESCN(C)c1ccc(O)c(C2(CC(=O)O)CC2)c1
InChIInChI=1S/C13H17NO3/c1-14(2)9-3-4-11(15)10(7-9)13(5-6-13)8-12(16)17/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeySSYQCQAFDBVNNG-UHFFFAOYSA-N
XLogP1.96
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid (CID 117342168) is 2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid is CN(C)c1ccc(O)c(C2(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid?
The InChIKey is SSYQCQAFDBVNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14(2)9-3-4-11(15)10(7-9)13(5-6-13)8-12(16)17/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid?
2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid has a molecular weight of 235.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 117342168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).