ethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine

C13H20N2 — CID 145473104

IUPACethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine
SMILESCC.Cc1cncc(C#CC(C)(C)N)c1
InChIInChI=1S/C11H14N2.C2H6/c1-9-6-10(8-13-7-9)4-5-11(2,3)12;1-2/h6-8H,12H2,1-3H3;1-2H3
InChIKeySNMXECDWNCRZLK-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.51
Rot. Bonds

About ethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine

ethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine (PubChem CID 145473104) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is ethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine.

Molecular Properties

Compound Nameethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine
PubChem CID145473104
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Nameethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine
SMILESCC.Cc1cncc(C#CC(C)(C)N)c1
InChIInChI=1S/C11H14N2.C2H6/c1-9-6-10(8-13-7-9)4-5-11(2,3)12;1-2/h6-8H,12H2,1-3H3;1-2H3
InChIKeySNMXECDWNCRZLK-UHFFFAOYSA-N
XLogP2.51
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.51
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 ethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine?
The IUPAC name of ethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine (CID 145473104) is ethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine.
What is the SMILES notation for ethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine?
The canonical SMILES for ethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine is CC.Cc1cncc(C#CC(C)(C)N)c1.
What is the InChIKey of ethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine?
The InChIKey is SNMXECDWNCRZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.C2H6/c1-9-6-10(8-13-7-9)4-5-11(2,3)12;1-2/h6-8H,12H2,1-3H3;1-2H3.
What are the key properties of ethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine?
ethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine has a molecular weight of 204.32 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine is sourced from PubChem (CID 145473104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).