(1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine

C10H12N2 — CID 74787995

IUPAC(1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine
SMILESC#Cc1nccc(C)c1[C@H](C)N
InChIInChI=1S/C10H12N2/c1-4-9-10(8(3)11)7(2)5-6-12-9/h1,5-6,8H,11H2,2-3H3/t8-/m0/s1
InChIKeyZKOKDZJKJIXTHC-QMMMGPOBSA-N
MW160.22 g/mol
LogP1.39
Rot. Bonds1

About (1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine

(1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine (PubChem CID 74787995) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is (1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine
PubChem CID74787995
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name(1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine
SMILESC#Cc1nccc(C)c1[C@H](C)N
InChIInChI=1S/C10H12N2/c1-4-9-10(8(3)11)7(2)5-6-12-9/h1,5-6,8H,11H2,2-3H3/t8-/m0/s1
InChIKeyZKOKDZJKJIXTHC-QMMMGPOBSA-N
XLogP1.39
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.39
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 (1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine?
The IUPAC name of (1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine (CID 74787995) is (1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine.
What is the SMILES notation for (1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine?
The canonical SMILES for (1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine is C#Cc1nccc(C)c1[C@H](C)N.
What is the InChIKey of (1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine?
The InChIKey is ZKOKDZJKJIXTHC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N2/c1-4-9-10(8(3)11)7(2)5-6-12-9/h1,5-6,8H,11H2,2-3H3/t8-/m0/s1.
What are the key properties of (1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine?
(1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine has a molecular weight of 160.22 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-ethynyl-4-methyl-3-pyridinyl)ethanamine is sourced from PubChem (CID 74787995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).