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

C21H27NO2 — CID 15667426

IUPAC7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid
SMILESCNc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C21H27NO2/c1-22-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(23)24/h8-15,22H,2-7,16H2,1H3,(H,23,24)
InChIKeyYYTAMSBBXWZFEM-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.90
Rot. Bonds10

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

7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid (PubChem CID 15667426) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid
PubChem CID15667426
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid
SMILESCNc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C21H27NO2/c1-22-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(23)24/h8-15,22H,2-7,16H2,1H3,(H,23,24)
InChIKeyYYTAMSBBXWZFEM-UHFFFAOYSA-N
XLogP4.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid?
The IUPAC name of 7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid (CID 15667426) is 7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid?
The canonical SMILES for 7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid is CNc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1.
What is the InChIKey of 7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid?
The InChIKey is YYTAMSBBXWZFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-22-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(23)24/h8-15,22H,2-7,16H2,1H3,(H,23,24).
What are the key properties of 7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid?
7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid has a molecular weight of 325.45 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid is sourced from PubChem (CID 15667426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).