N-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine

C12H16N2 — CID 62235339

IUPACN-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine
SMILESC#CCC(NCC)c1ncccc1C
InChIInChI=1S/C12H16N2/c1-4-7-11(13-5-2)12-10(3)8-6-9-14-12/h1,6,8-9,11,13H,5,7H2,2-3H3
InChIKeyFBNFPPVVHMUSSP-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.06
Rot. Bonds4

About N-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine

N-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine (PubChem CID 62235339) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is N-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine
PubChem CID62235339
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC NameN-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine
SMILESC#CCC(NCC)c1ncccc1C
InChIInChI=1S/C12H16N2/c1-4-7-11(13-5-2)12-10(3)8-6-9-14-12/h1,6,8-9,11,13H,5,7H2,2-3H3
InChIKeyFBNFPPVVHMUSSP-UHFFFAOYSA-N
XLogP2.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.06
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 N-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine?
The IUPAC name of N-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine (CID 62235339) is N-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine?
The canonical SMILES for N-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine is C#CCC(NCC)c1ncccc1C.
What is the InChIKey of N-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine?
The InChIKey is FBNFPPVVHMUSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-4-7-11(13-5-2)12-10(3)8-6-9-14-12/h1,6,8-9,11,13H,5,7H2,2-3H3.
What are the key properties of N-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine?
N-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine has a molecular weight of 188.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-methyl-2-pyridinyl)but-3-yn-1-amine is sourced from PubChem (CID 62235339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).