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

C22H29NO2 — CID 15667439

IUPAC7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid
SMILESCN(C)c1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C22H29NO2/c1-23(2)21-15-13-20(14-16-21)17-19-11-9-18(10-12-19)7-5-3-4-6-8-22(24)25/h9-16H,3-8,17H2,1-2H3,(H,24,25)
InChIKeyKYPBTXIHXJUNRL-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.92
Rot. Bonds10

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

7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid (PubChem CID 15667439) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid
PubChem CID15667439
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid
SMILESCN(C)c1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C22H29NO2/c1-23(2)21-15-13-20(14-16-21)17-19-11-9-18(10-12-19)7-5-3-4-6-8-22(24)25/h9-16H,3-8,17H2,1-2H3,(H,24,25)
InChIKeyKYPBTXIHXJUNRL-UHFFFAOYSA-N
XLogP4.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid?
The IUPAC name of 7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid (CID 15667439) is 7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid?
The canonical SMILES for 7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid is CN(C)c1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1.
What is the InChIKey of 7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid?
The InChIKey is KYPBTXIHXJUNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-23(2)21-15-13-20(14-16-21)17-19-11-9-18(10-12-19)7-5-3-4-6-8-22(24)25/h9-16H,3-8,17H2,1-2H3,(H,24,25).
What are the key properties of 7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid?
7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid has a molecular weight of 339.48 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid is sourced from PubChem (CID 15667439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).