3-[2-(dibenzylamino)phenyl]propyl benzoate

C30H29NO2 — CID 67667221

IUPAC3-[2-(dibenzylamino)phenyl]propyl benzoate
SMILESO=C(OCCCc1ccccc1N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C30H29NO2/c32-30(28-18-8-3-9-19-28)33-22-12-20-27-17-10-11-21-29(27)31(23-25-13-4-1-5-14-25)24-26-15-6-2-7-16-26/h1-11,13-19,21H,12,20,22-24H2
InChIKeyJMZOWSDMLCIKHX-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.68
Rot. Bonds10

About 3-[2-(dibenzylamino)phenyl]propyl benzoate

3-[2-(dibenzylamino)phenyl]propyl benzoate (PubChem CID 67667221) has the molecular formula C30H29NO2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[2-(dibenzylamino)phenyl]propyl benzoate.

Molecular Properties

Compound Name3-[2-(dibenzylamino)phenyl]propyl benzoate
PubChem CID67667221
Molecular FormulaC30H29NO2
Molecular Weight435.57 g/mol
Exact Mass435.22
IUPAC Name3-[2-(dibenzylamino)phenyl]propyl benzoate
SMILESO=C(OCCCc1ccccc1N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C30H29NO2/c32-30(28-18-8-3-9-19-28)33-22-12-20-27-17-10-11-21-29(27)31(23-25-13-4-1-5-14-25)24-26-15-6-2-7-16-26/h1-11,13-19,21H,12,20,22-24H2
InChIKeyJMZOWSDMLCIKHX-UHFFFAOYSA-N
XLogP6.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate
CID 88666838
3-benzoyloxypropanoic acid
CID 21263483
2-benzoyloxyethyl benzoate;ethene
CID 67969171
3-phenylpropyl 4-chlorobenzoate
CID 576426
4-(2-phenylethylamino)butyl benzoate
CID 70832782
(111C)butyl benzoate
CID 11994383
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
butyl benzoate;2-butylbenzoic acid
CID 159034222
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
3-(benzylamino)propyl benzoate
CID 67562495
butyl benzoate;methane
CID 174523775

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dibenzylamino)phenyl]propyl benzoate?
The IUPAC name of 3-[2-(dibenzylamino)phenyl]propyl benzoate (CID 67667221) is 3-[2-(dibenzylamino)phenyl]propyl benzoate.
What is the SMILES notation for 3-[2-(dibenzylamino)phenyl]propyl benzoate?
The canonical SMILES for 3-[2-(dibenzylamino)phenyl]propyl benzoate is O=C(OCCCc1ccccc1N(Cc1ccccc1)Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[2-(dibenzylamino)phenyl]propyl benzoate?
The InChIKey is JMZOWSDMLCIKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO2/c32-30(28-18-8-3-9-19-28)33-22-12-20-27-17-10-11-21-29(27)31(23-25-13-4-1-5-14-25)24-26-15-6-2-7-16-26/h1-11,13-19,21H,12,20,22-24H2.
What are the key properties of 3-[2-(dibenzylamino)phenyl]propyl benzoate?
3-[2-(dibenzylamino)phenyl]propyl benzoate has a molecular weight of 435.57 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dibenzylamino)phenyl]propyl benzoate is sourced from PubChem (CID 67667221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).