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

C21H22N2 — CID 10780717

IUPAC3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline
SMILESNc1cccc(C#CCCN2CC=C(c3ccccc3)CC2)c1
InChIInChI=1S/C21H22N2/c22-21-11-6-8-18(17-21)7-4-5-14-23-15-12-20(13-16-23)19-9-2-1-3-10-19/h1-3,6,8-12,17H,5,13-16,22H2
InChIKeyKHTVRVDYYAMNRK-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.80
Rot. Bonds3

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

3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline (PubChem CID 10780717) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline.

Molecular Properties

Compound Name3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline
PubChem CID10780717
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline
SMILESNc1cccc(C#CCCN2CC=C(c3ccccc3)CC2)c1
InChIInChI=1S/C21H22N2/c22-21-11-6-8-18(17-21)7-4-5-14-23-15-12-20(13-16-23)19-9-2-1-3-10-19/h1-3,6,8-12,17H,5,13-16,22H2
InChIKeyKHTVRVDYYAMNRK-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 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline?
The IUPAC name of 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline (CID 10780717) is 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline.
What is the SMILES notation for 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline?
The canonical SMILES for 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline is Nc1cccc(C#CCCN2CC=C(c3ccccc3)CC2)c1.
What is the InChIKey of 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline?
The InChIKey is KHTVRVDYYAMNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2/c22-21-11-6-8-18(17-21)7-4-5-14-23-15-12-20(13-16-23)19-9-2-1-3-10-19/h1-3,6,8-12,17H,5,13-16,22H2.
What are the key properties of 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline?
3-[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 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline is sourced from PubChem (CID 10780717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).