3-ethynyl-N-(2-pyridin-3-ylethyl)aniline

C15H14N2 — CID 55168441

IUPAC3-ethynyl-N-(2-pyridin-3-ylethyl)aniline
SMILESC#Cc1cccc(NCCc2cccnc2)c1
InChIInChI=1S/C15H14N2/c1-2-13-5-3-7-15(11-13)17-10-8-14-6-4-9-16-12-14/h1,3-7,9,11-12,17H,8,10H2
InChIKeyHNCOWJVCBNOYJK-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.72
Rot. Bonds4

About 3-ethynyl-N-(2-pyridin-3-ylethyl)aniline

3-ethynyl-N-(2-pyridin-3-ylethyl)aniline (PubChem CID 55168441) has the molecular formula C15H14N2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-ethynyl-N-(2-pyridin-3-ylethyl)aniline.

Molecular Properties

Compound Name3-ethynyl-N-(2-pyridin-3-ylethyl)aniline
PubChem CID55168441
Molecular FormulaC15H14N2
Molecular Weight222.29 g/mol
Exact Mass222.12
IUPAC Name3-ethynyl-N-(2-pyridin-3-ylethyl)aniline
SMILESC#Cc1cccc(NCCc2cccnc2)c1
InChIInChI=1S/C15H14N2/c1-2-13-5-3-7-15(11-13)17-10-8-14-6-4-9-16-12-14/h1,3-7,9,11-12,17H,8,10H2
InChIKeyHNCOWJVCBNOYJK-UHFFFAOYSA-N
XLogP2.72
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-ethynylanilino)ethyl]phenol
CID 175469340
3,4-dichloro-N-(2-pyridin-3-ylethyl)aniline
CID 63265162
3-ethynyl-N-(4-phenylbutyl)aniline
CID 114333079
3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline
CID 114262038
tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate
CID 68952622
3-chloro-4-fluoro-N-(2-pyridin-3-ylethyl)aniline
CID 83107487
2,6-difluoro-N-(2-pyridin-3-ylethyl)aniline
CID 55169588
2,4,5-trifluoro-N-(2-pyridin-3-ylethyl)aniline
CID 63265128
3-(3-cyanoanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 109023612
4-bromo-3-methoxy-N-(2-pyridin-3-ylethyl)aniline
CID 82868442
4-bromo-2-fluoro-N-(2-pyridin-3-ylethyl)aniline
CID 55169012
5-amino-6-(2-pyridin-3-ylethylamino)pyridine-3-carbonitrile
CID 103467700

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(2-pyridin-3-ylethyl)aniline?
The IUPAC name of 3-ethynyl-N-(2-pyridin-3-ylethyl)aniline (CID 55168441) is 3-ethynyl-N-(2-pyridin-3-ylethyl)aniline.
What is the SMILES notation for 3-ethynyl-N-(2-pyridin-3-ylethyl)aniline?
The canonical SMILES for 3-ethynyl-N-(2-pyridin-3-ylethyl)aniline is C#Cc1cccc(NCCc2cccnc2)c1.
What is the InChIKey of 3-ethynyl-N-(2-pyridin-3-ylethyl)aniline?
The InChIKey is HNCOWJVCBNOYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2/c1-2-13-5-3-7-15(11-13)17-10-8-14-6-4-9-16-12-14/h1,3-7,9,11-12,17H,8,10H2.
What are the key properties of 3-ethynyl-N-(2-pyridin-3-ylethyl)aniline?
3-ethynyl-N-(2-pyridin-3-ylethyl)aniline has a molecular weight of 222.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(2-pyridin-3-ylethyl)aniline is sourced from PubChem (CID 55168441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).