2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid

C12H15NO2 — CID 112718089

IUPAC2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid
SMILESNc1ccc(CCC2CC2C(=O)O)cc1
InChIInChI=1S/C12H15NO2/c13-10-5-2-8(3-6-10)1-4-9-7-11(9)12(14)15/h2-3,5-6,9,11H,1,4,7,13H2,(H,14,15)
InChIKeyLLZDAIQWBNLSBT-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.92
Rot. Bonds4

About 2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid

2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 112718089) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid
PubChem CID112718089
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid
SMILESNc1ccc(CCC2CC2C(=O)O)cc1
InChIInChI=1S/C12H15NO2/c13-10-5-2-8(3-6-10)1-4-9-7-11(9)12(14)15/h2-3,5-6,9,11H,1,4,7,13H2,(H,14,15)
InChIKeyLLZDAIQWBNLSBT-UHFFFAOYSA-N
XLogP1.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1R)-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 67182121
trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 130404266
2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 112717887
2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83936253
2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83931121
2-[2-[4-(3-pyrrol-1-ylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 130386903
cis-(1R,2S)-2-[(4-propylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 99993212
2-[2-(2-hydroxyphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83930573
(3R,4R)-4-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 57367804
trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 130387004
1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 115341451
2-[2-(2,5-dimethylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83928194

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid (CID 112718089) is 2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid is Nc1ccc(CCC2CC2C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is LLZDAIQWBNLSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c13-10-5-2-8(3-6-10)1-4-9-7-11(9)12(14)15/h2-3,5-6,9,11H,1,4,7,13H2,(H,14,15).
What are the key properties of 2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid?
2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 112718089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).