4-[(dibenzylamino)methyl]-N,N-diethylaniline

C25H30N2 — CID 71623341

IUPAC4-[(dibenzylamino)methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H30N2/c1-3-27(4-2)25-17-15-24(16-18-25)21-26(19-22-11-7-5-8-12-22)20-23-13-9-6-10-14-23/h5-18H,3-4,19-21H2,1-2H3
InChIKeyFLMDWYWUDLNEMN-UHFFFAOYSA-N
MW358.53 g/mol
LogP5.74
Rot. Bonds9

About 4-[(dibenzylamino)methyl]-N,N-diethylaniline

4-[(dibenzylamino)methyl]-N,N-diethylaniline (PubChem CID 71623341) has the molecular formula C25H30N2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 4-[(dibenzylamino)methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(dibenzylamino)methyl]-N,N-diethylaniline
PubChem CID71623341
Molecular FormulaC25H30N2
Molecular Weight358.53 g/mol
Exact Mass358.24
IUPAC Name4-[(dibenzylamino)methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H30N2/c1-3-27(4-2)25-17-15-24(16-18-25)21-26(19-22-11-7-5-8-12-22)20-23-13-9-6-10-14-23/h5-18H,3-4,19-21H2,1-2H3
InChIKeyFLMDWYWUDLNEMN-UHFFFAOYSA-N
XLogP5.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(dibenzylamino)methyl]-N,N-diethylaniline?
The IUPAC name of 4-[(dibenzylamino)methyl]-N,N-diethylaniline (CID 71623341) is 4-[(dibenzylamino)methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(dibenzylamino)methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(dibenzylamino)methyl]-N,N-diethylaniline is CCN(CC)c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 4-[(dibenzylamino)methyl]-N,N-diethylaniline?
The InChIKey is FLMDWYWUDLNEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2/c1-3-27(4-2)25-17-15-24(16-18-25)21-26(19-22-11-7-5-8-12-22)20-23-13-9-6-10-14-23/h5-18H,3-4,19-21H2,1-2H3.
What are the key properties of 4-[(dibenzylamino)methyl]-N,N-diethylaniline?
4-[(dibenzylamino)methyl]-N,N-diethylaniline has a molecular weight of 358.53 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dibenzylamino)methyl]-N,N-diethylaniline is sourced from PubChem (CID 71623341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).