2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol

C16H21N3O — CID 44581445

IUPAC2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol
SMILESCCN(CC)Cc1cc(Nc2ccncc2)ccc1O
InChIInChI=1S/C16H21N3O/c1-3-19(4-2)12-13-11-15(5-6-16(13)20)18-14-7-9-17-10-8-14/h5-11,20H,3-4,12H2,1-2H3,(H,17,18)
InChIKeyROITXKFFGQDVTF-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.37
Rot. Bonds6

About 2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol

2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol (PubChem CID 44581445) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol.

Molecular Properties

Compound Name2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol
PubChem CID44581445
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol
SMILESCCN(CC)Cc1cc(Nc2ccncc2)ccc1O
InChIInChI=1S/C16H21N3O/c1-3-19(4-2)12-13-11-15(5-6-16(13)20)18-14-7-9-17-10-8-14/h5-11,20H,3-4,12H2,1-2H3,(H,17,18)
InChIKeyROITXKFFGQDVTF-UHFFFAOYSA-N
XLogP3.37
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol?
The IUPAC name of 2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol (CID 44581445) is 2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol.
What is the SMILES notation for 2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol?
The canonical SMILES for 2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol is CCN(CC)Cc1cc(Nc2ccncc2)ccc1O.
What is the InChIKey of 2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol?
The InChIKey is ROITXKFFGQDVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-19(4-2)12-13-11-15(5-6-16(13)20)18-14-7-9-17-10-8-14/h5-11,20H,3-4,12H2,1-2H3,(H,17,18).
What are the key properties of 2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol?
2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol has a molecular weight of 271.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-4-(pyridin-4-ylamino)phenol is sourced from PubChem (CID 44581445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).