2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol

C16H21N3O — CID 43678570

IUPAC2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol
SMILESCCC(Nc1cnccc1N(C)C)c1ccccc1O
InChIInChI=1S/C16H21N3O/c1-4-13(12-7-5-6-8-16(12)20)18-14-11-17-10-9-15(14)19(2)3/h5-11,13,18,20H,4H2,1-3H3
InChIKeyPUHGGAZYFIAFNV-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.42
Rot. Bonds5

About 2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol

2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol (PubChem CID 43678570) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol.

Molecular Properties

Compound Name2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol
PubChem CID43678570
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol
SMILESCCC(Nc1cnccc1N(C)C)c1ccccc1O
InChIInChI=1S/C16H21N3O/c1-4-13(12-7-5-6-8-16(12)20)18-14-11-17-10-9-15(14)19(2)3/h5-11,13,18,20H,4H2,1-3H3
InChIKeyPUHGGAZYFIAFNV-UHFFFAOYSA-N
XLogP3.42
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol?
The IUPAC name of 2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol (CID 43678570) is 2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol.
What is the SMILES notation for 2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol?
The canonical SMILES for 2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol is CCC(Nc1cnccc1N(C)C)c1ccccc1O.
What is the InChIKey of 2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol?
The InChIKey is PUHGGAZYFIAFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-4-13(12-7-5-6-8-16(12)20)18-14-11-17-10-9-15(14)19(2)3/h5-11,13,18,20H,4H2,1-3H3.
What are the key properties of 2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol?
2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol has a molecular weight of 271.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(dimethylamino)-3-pyridinyl]amino]propyl]phenol is sourced from PubChem (CID 43678570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).