1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid

C15H21NO2 — CID 106702424

IUPAC1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid
SMILESCC1CC1(C(=O)O)c1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C15H21NO2/c1-9-8-15(9,13(17)18)11-7-10(14(2,3)4)5-6-12(11)16/h5-7,9H,8,16H2,1-4H3,(H,17,18)
InChIKeyDBKMFJYEAGZCHQ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.93
Rot. Bonds2

About 1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid

1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid (PubChem CID 106702424) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid
PubChem CID106702424
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid
SMILESCC1CC1(C(=O)O)c1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C15H21NO2/c1-9-8-15(9,13(17)18)11-7-10(14(2,3)4)5-6-12(11)16/h5-7,9H,8,16H2,1-4H3,(H,17,18)
InChIKeyDBKMFJYEAGZCHQ-UHFFFAOYSA-N
XLogP2.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid (CID 106702424) is 1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid is CC1CC1(C(=O)O)c1cc(C(C)(C)C)ccc1N.
What is the InChIKey of 1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid?
The InChIKey is DBKMFJYEAGZCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-9-8-15(9,13(17)18)11-7-10(14(2,3)4)5-6-12(11)16/h5-7,9H,8,16H2,1-4H3,(H,17,18).
What are the key properties of 1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid?
1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 106702424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).