4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol

C23H34N2O — CID 70685009

IUPAC4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol
SMILESCCN(CC)CCCCN(CCc1ccccc1)Cc1ccc(O)cc1
InChIInChI=1S/C23H34N2O/c1-3-24(4-2)17-8-9-18-25(19-16-21-10-6-5-7-11-21)20-22-12-14-23(26)15-13-22/h5-7,10-15,26H,3-4,8-9,16-20H2,1-2H3
InChIKeyBSWOJUSGQGSTEU-UHFFFAOYSA-N
MW354.54 g/mol
LogP4.56
Rot. Bonds12

About 4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol

4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol (PubChem CID 70685009) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is 4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol
PubChem CID70685009
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol
SMILESCCN(CC)CCCCN(CCc1ccccc1)Cc1ccc(O)cc1
InChIInChI=1S/C23H34N2O/c1-3-24(4-2)17-8-9-18-25(19-16-21-10-6-5-7-11-21)20-22-12-14-23(26)15-13-22/h5-7,10-15,26H,3-4,8-9,16-20H2,1-2H3
InChIKeyBSWOJUSGQGSTEU-UHFFFAOYSA-N
XLogP4.56
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol?
The IUPAC name of 4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol (CID 70685009) is 4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol.
What is the SMILES notation for 4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol?
The canonical SMILES for 4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol is CCN(CC)CCCCN(CCc1ccccc1)Cc1ccc(O)cc1.
What is the InChIKey of 4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol?
The InChIKey is BSWOJUSGQGSTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O/c1-3-24(4-2)17-8-9-18-25(19-16-21-10-6-5-7-11-21)20-22-12-14-23(26)15-13-22/h5-7,10-15,26H,3-4,8-9,16-20H2,1-2H3.
What are the key properties of 4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol?
4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol has a molecular weight of 354.54 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)butyl-(2-phenylethyl)amino]methyl]phenol is sourced from PubChem (CID 70685009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).