[1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine

C16H15ClN2 — CID 163404567

IUPAC[1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine
SMILESNCC1(c2ncc(C#CC3C#CCC3)cc2Cl)CC1
InChIInChI=1S/C16H15ClN2/c17-14-9-13(6-5-12-3-1-2-4-12)10-19-15(14)16(11-18)7-8-16/h9-10,12H,1,3,7-8,11,18H2
InChIKeyWLGXJBUUOXSISE-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.49
Rot. Bonds2

About [1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine

[1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine (PubChem CID 163404567) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is [1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine.

Molecular Properties

Compound Name[1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine
PubChem CID163404567
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name[1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine
SMILESNCC1(c2ncc(C#CC3C#CCC3)cc2Cl)CC1
InChIInChI=1S/C16H15ClN2/c17-14-9-13(6-5-12-3-1-2-4-12)10-19-15(14)16(11-18)7-8-16/h9-10,12H,1,3,7-8,11,18H2
InChIKeyWLGXJBUUOXSISE-UHFFFAOYSA-N
XLogP2.49
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine?
The IUPAC name of [1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine (CID 163404567) is [1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine.
What is the SMILES notation for [1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine?
The canonical SMILES for [1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine is NCC1(c2ncc(C#CC3C#CCC3)cc2Cl)CC1.
What is the InChIKey of [1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine?
The InChIKey is WLGXJBUUOXSISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c17-14-9-13(6-5-12-3-1-2-4-12)10-19-15(14)16(11-18)7-8-16/h9-10,12H,1,3,7-8,11,18H2.
What are the key properties of [1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine?
[1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine has a molecular weight of 270.76 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-5-(2-cyclopent-2-yn-1-ylethynyl)-2-pyridinyl]cyclopropyl]methanamine is sourced from PubChem (CID 163404567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).