7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid

C20H25NO2 — CID 10244965

IUPAC7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid
SMILESNc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C20H25NO2/c21-19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(22)23/h7-14H,1-6,15,21H2,(H,22,23)
InChIKeyTWNMQAOXPGSSPC-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.44
Rot. Bonds9

About 7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid

7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid (PubChem CID 10244965) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid
PubChem CID10244965
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid
SMILESNc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C20H25NO2/c21-19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(22)23/h7-14H,1-6,15,21H2,(H,22,23)
InChIKeyTWNMQAOXPGSSPC-UHFFFAOYSA-N
XLogP4.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid?
The IUPAC name of 7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid (CID 10244965) is 7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid?
The canonical SMILES for 7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid is Nc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1.
What is the InChIKey of 7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid?
The InChIKey is TWNMQAOXPGSSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c21-19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(22)23/h7-14H,1-6,15,21H2,(H,22,23).
What are the key properties of 7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid?
7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid has a molecular weight of 311.43 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-aminophenyl)methyl]phenyl]heptanoic acid is sourced from PubChem (CID 10244965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).