6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine

C19H21N3O — CID 89144015

IUPAC6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine
SMILESC=C(Nc1cccc(C#Cc2cccc(N)c2)n1)OC(C)(C)C
InChIInChI=1S/C19H21N3O/c1-14(23-19(2,3)4)21-18-10-6-9-17(22-18)12-11-15-7-5-8-16(20)13-15/h5-10,13H,1,20H2,2-4H3,(H,21,22)
InChIKeyXSBWRYJNXMXMRV-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.76
Rot. Bonds3

About 6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine

6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine (PubChem CID 89144015) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine
PubChem CID89144015
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine
SMILESC=C(Nc1cccc(C#Cc2cccc(N)c2)n1)OC(C)(C)C
InChIInChI=1S/C19H21N3O/c1-14(23-19(2,3)4)21-18-10-6-9-17(22-18)12-11-15-7-5-8-16(20)13-15/h5-10,13H,1,20H2,2-4H3,(H,21,22)
InChIKeyXSBWRYJNXMXMRV-UHFFFAOYSA-N
XLogP3.76
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine?
The IUPAC name of 6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine (CID 89144015) is 6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine.
What is the SMILES notation for 6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine?
The canonical SMILES for 6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine is C=C(Nc1cccc(C#Cc2cccc(N)c2)n1)OC(C)(C)C.
What is the InChIKey of 6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine?
The InChIKey is XSBWRYJNXMXMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-14(23-19(2,3)4)21-18-10-6-9-17(22-18)12-11-15-7-5-8-16(20)13-15/h5-10,13H,1,20H2,2-4H3,(H,21,22).
What are the key properties of 6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine?
6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine has a molecular weight of 307.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-aminophenyl)ethynyl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyridin-2-amine is sourced from PubChem (CID 89144015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).