4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol

C27H24N2O — CID 162787925

IUPAC4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol
SMILESCCN(CC)c1ccc(O)c(/C=N/c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C27H24N2O/c1-3-29(4-2)22-12-15-25(30)21(16-22)17-28-24-14-11-20-9-8-18-6-5-7-19-10-13-23(24)27(20)26(18)19/h5-17,30H,3-4H2,1-2H3/b28-17+
InChIKeyXTZTVXDAOLMVDM-OGLMXYFKSA-N
MW392.50 g/mol
LogP6.89
Rot. Bonds5

About 4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol

4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol (PubChem CID 162787925) has the molecular formula C27H24N2O and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol.

Molecular Properties

Compound Name4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol
PubChem CID162787925
Molecular FormulaC27H24N2O
Molecular Weight392.50 g/mol
Exact Mass392.19
IUPAC Name4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol
SMILESCCN(CC)c1ccc(O)c(/C=N/c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C27H24N2O/c1-3-29(4-2)22-12-15-25(30)21(16-22)17-28-24-14-11-20-9-8-18-6-5-7-19-10-13-23(24)27(20)26(18)19/h5-17,30H,3-4H2,1-2H3/b28-17+
InChIKeyXTZTVXDAOLMVDM-OGLMXYFKSA-N
XLogP6.89
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(diethylamino)-2-[(2-hydroxyphenyl)iminomethyl]phenol
CID 136672057
7-(diethylamino)-3-[(2-hydroxyphenyl)methylideneamino]chromen-2-one
CID 136745134
5-(diethylamino)-2-(phenyliminomethyl)phenol
CID 641174
N,N-diethylpyren-2-amine
CID 122393290
2-[[4-[(E)-2-anthracen-9-ylethenyl]phenyl]iminomethyl]-5-(diethylamino)phenol
CID 137082909
1-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-ol
CID 136697424
1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine
CID 122398183
2-[[1-[2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-4-methoxyphenol
CID 136677845
2-[[8-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4-(trifluoromethyl)phenol
CID 137068909
2-[(3,4-dichlorophenyl)iminomethyl]-5-(diethylamino)phenol
CID 693567
N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline
CID 163198843
N,N-diethyl-5-methylnaphthalen-2-amine
CID 22944612

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol?
The IUPAC name of 4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol (CID 162787925) is 4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol.
What is the SMILES notation for 4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol?
The canonical SMILES for 4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol is CCN(CC)c1ccc(O)c(/C=N/c2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol?
The InChIKey is XTZTVXDAOLMVDM-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H24N2O/c1-3-29(4-2)22-12-15-25(30)21(16-22)17-28-24-14-11-20-9-8-18-6-5-7-19-10-13-23(24)27(20)26(18)19/h5-17,30H,3-4H2,1-2H3/b28-17+.
What are the key properties of 4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol?
4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol has a molecular weight of 392.50 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol is sourced from PubChem (CID 162787925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).