2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid

C15H17NO2 — CID 143291640

IUPAC2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CC(CCc2ccccc2)=CCC1C(=O)O
InChIInChI=1S/C15H17NO2/c16-14-10-12(8-9-13(14)15(17)18)7-6-11-4-2-1-3-5-11/h1-5,8,10,13H,6-7,9,16H2,(H,17,18)
InChIKeyRZQVOVNIPXXLIV-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.49
Rot. Bonds4

About 2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid

2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 143291640) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID143291640
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CC(CCc2ccccc2)=CCC1C(=O)O
InChIInChI=1S/C15H17NO2/c16-14-10-12(8-9-13(14)15(17)18)7-6-11-4-2-1-3-5-11/h1-5,8,10,13H,6-7,9,16H2,(H,17,18)
InChIKeyRZQVOVNIPXXLIV-UHFFFAOYSA-N
XLogP2.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 143291640) is 2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid is NC1=CC(CCc2ccccc2)=CCC1C(=O)O.
What is the InChIKey of 2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RZQVOVNIPXXLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c16-14-10-12(8-9-13(14)15(17)18)7-6-11-4-2-1-3-5-11/h1-5,8,10,13H,6-7,9,16H2,(H,17,18).
What are the key properties of 2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid?
2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 243.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-phenylethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 143291640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).