2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline

C14H18N2 — CID 102289082

IUPAC2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline
SMILESCC#CC(c1ccccc1N)N1CCCC1
InChIInChI=1S/C14H18N2/c1-2-7-14(16-10-5-6-11-16)12-8-3-4-9-13(12)15/h3-4,8-9,14H,5-6,10-11,15H2,1H3
InChIKeyDXSWDIUZDIWEBB-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.43
Rot. Bonds2

About 2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline

2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline (PubChem CID 102289082) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline.

Molecular Properties

Compound Name2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline
PubChem CID102289082
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline
SMILESCC#CC(c1ccccc1N)N1CCCC1
InChIInChI=1S/C14H18N2/c1-2-7-14(16-10-5-6-11-16)12-8-3-4-9-13(12)15/h3-4,8-9,14H,5-6,10-11,15H2,1H3
InChIKeyDXSWDIUZDIWEBB-UHFFFAOYSA-N
XLogP2.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.43
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-(1-pyrrolidin-1-ylbut-2-ynyl)aniline?
The IUPAC name of 2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline (CID 102289082) is 2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline.
What is the SMILES notation for 2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline?
The canonical SMILES for 2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline is CC#CC(c1ccccc1N)N1CCCC1.
What is the InChIKey of 2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline?
The InChIKey is DXSWDIUZDIWEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-2-7-14(16-10-5-6-11-16)12-8-3-4-9-13(12)15/h3-4,8-9,14H,5-6,10-11,15H2,1H3.
What are the key properties of 2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline?
2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline has a molecular weight of 214.31 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyrrolidin-1-ylbut-2-ynyl)aniline is sourced from PubChem (CID 102289082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).