N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine

C13H17ClN2 — CID 115776759

IUPACN-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(C)c1ccc(Cl)nc1
InChIInChI=1S/C13H17ClN2/c1-4-6-12(5-2)16-10(3)11-7-8-13(14)15-9-11/h1,7-10,12,16H,5-6H2,2-3H3
InChIKeyVONJFKFSOWFAEL-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.19
Rot. Bonds5

About N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine

N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine (PubChem CID 115776759) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine
PubChem CID115776759
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC NameN-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(C)c1ccc(Cl)nc1
InChIInChI=1S/C13H17ClN2/c1-4-6-12(5-2)16-10(3)11-7-8-13(14)15-9-11/h1,7-10,12,16H,5-6H2,2-3H3
InChIKeyVONJFKFSOWFAEL-UHFFFAOYSA-N
XLogP3.19
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine
CID 115683729
N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine
CID 115723530
N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine
CID 113262094
N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine
CID 115776767
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine
CID 115723594
N-hex-5-yn-3-yl-4-propan-2-ylbenzamide
CID 115647299
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine
CID 115723643
(1R)-1-(6-chloro-3-pyridinyl)propan-1-amine
CID 55278839
2-chloro-5-pentan-3-ylpyridine
CID 134459618
N-[1-(4-chlorophenyl)propan-2-yl]hex-5-yn-3-amine
CID 103910959
5-chloro-N-hex-5-yn-3-ylpyridin-2-amine
CID 115658807
N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine
CID 113262096

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine?
The IUPAC name of N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine (CID 115776759) is N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine?
The canonical SMILES for N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine is C#CCC(CC)NC(C)c1ccc(Cl)nc1.
What is the InChIKey of N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine?
The InChIKey is VONJFKFSOWFAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-4-6-12(5-2)16-10(3)11-7-8-13(14)15-9-11/h1,7-10,12,16H,5-6H2,2-3H3.
What are the key properties of N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine?
N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine has a molecular weight of 236.75 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine is sourced from PubChem (CID 115776759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).