1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid

C17H17NO3 — CID 82039271

IUPAC1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)c(N)c1
InChIInChI=1S/C17H17NO3/c1-21-13-6-7-14(15(18)10-13)11-2-4-12(5-3-11)17(8-9-17)16(19)20/h2-7,10H,8-9,18H2,1H3,(H,19,20)
InChIKeySTKHTRXLVSPGKR-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.06
Rot. Bonds4

About 1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid

1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 82039271) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID82039271
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)c(N)c1
InChIInChI=1S/C17H17NO3/c1-21-13-6-7-14(15(18)10-13)11-2-4-12(5-3-11)17(8-9-17)16(19)20/h2-7,10H,8-9,18H2,1H3,(H,19,20)
InChIKeySTKHTRXLVSPGKR-UHFFFAOYSA-N
XLogP3.06
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid (CID 82039271) is 1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid is COc1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)c(N)c1.
What is the InChIKey of 1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is STKHTRXLVSPGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-21-13-6-7-14(15(18)10-13)11-2-4-12(5-3-11)17(8-9-17)16(19)20/h2-7,10H,8-9,18H2,1H3,(H,19,20).
What are the key properties of 1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 82039271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).