2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline

C21H22N2 — CID 10828224

IUPAC2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline
SMILESNc1ccccc1C#CCCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H22N2/c22-21-12-5-4-10-20(21)11-6-7-15-23-16-13-19(14-17-23)18-8-2-1-3-9-18/h1-5,8-10,12-13H,7,14-17,22H2
InChIKeyANMMAXZZUOHCED-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.80
Rot. Bonds3

About 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline

2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline (PubChem CID 10828224) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline.

Molecular Properties

Compound Name2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline
PubChem CID10828224
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline
SMILESNc1ccccc1C#CCCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H22N2/c22-21-12-5-4-10-20(21)11-6-7-15-23-16-13-19(14-17-23)18-8-2-1-3-9-18/h1-5,8-10,12-13H,7,14-17,22H2
InChIKeyANMMAXZZUOHCED-UHFFFAOYSA-N
XLogP3.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline?
The IUPAC name of 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline (CID 10828224) is 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline.
What is the SMILES notation for 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline?
The canonical SMILES for 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline is Nc1ccccc1C#CCCN1CC=C(c2ccccc2)CC1.
What is the InChIKey of 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline?
The InChIKey is ANMMAXZZUOHCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2/c22-21-12-5-4-10-20(21)11-6-7-15-23-16-13-19(14-17-23)18-8-2-1-3-9-18/h1-5,8-10,12-13H,7,14-17,22H2.
What are the key properties of 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline?
2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline has a molecular weight of 302.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline is sourced from PubChem (CID 10828224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).