(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine

C9H11N — CID 90346635

IUPAC(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine
SMILESC[C@H](N)Cc1cc#ccc1
InChIInChI=1S/C9H11N/c1-8(10)7-9-5-3-2-4-6-9/h3,5-6,8H,7,10H2,1H3/t8-/m0/s1
InChIKeyXXOLGBKHJCXYIY-QMMMGPOBSA-N
MW133.19 g/mol
LogP1.18
Rot. Bonds2

About (2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine

(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine (PubChem CID 90346635) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is (2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine
PubChem CID90346635
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine
SMILESC[C@H](N)Cc1cc#ccc1
InChIInChI=1S/C9H11N/c1-8(10)7-9-5-3-2-4-6-9/h3,5-6,8H,7,10H2,1H3/t8-/m0/s1
InChIKeyXXOLGBKHJCXYIY-QMMMGPOBSA-N
XLogP1.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine?
The IUPAC name of (2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine (CID 90346635) is (2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine.
What is the SMILES notation for (2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine?
The canonical SMILES for (2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine is C[C@H](N)Cc1cc#ccc1.
What is the InChIKey of (2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine?
The InChIKey is XXOLGBKHJCXYIY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11N/c1-8(10)7-9-5-3-2-4-6-9/h3,5-6,8H,7,10H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine?
(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine has a molecular weight of 133.19 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyclohexa-1,5-dien-3-yn-1-ylpropan-2-amine is sourced from PubChem (CID 90346635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).