6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one

C13H14N2O — CID 170464517

IUPAC6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one
SMILESCNCCC#Cc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C13H14N2O/c1-14-7-3-2-4-10-5-6-11-9-15-13(16)12(11)8-10/h5-6,8,14H,3,7,9H2,1H3,(H,15,16)
InChIKeyYWBRYBPDFIKQQR-UHFFFAOYSA-N
MW214.27 g/mol
LogP0.89
Rot. Bonds2

About 6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one

6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one (PubChem CID 170464517) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one
PubChem CID170464517
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one
SMILESCNCCC#Cc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C13H14N2O/c1-14-7-3-2-4-10-5-6-11-9-15-13(16)12(11)8-10/h5-6,8,14H,3,7,9H2,1H3,(H,15,16)
InChIKeyYWBRYBPDFIKQQR-UHFFFAOYSA-N
XLogP0.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one (CID 170464517) is 6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one is CNCCC#Cc1ccc2c(c1)C(=O)NC2.
What is the InChIKey of 6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one?
The InChIKey is YWBRYBPDFIKQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-14-7-3-2-4-10-5-6-11-9-15-13(16)12(11)8-10/h5-6,8,14H,3,7,9H2,1H3,(H,15,16).
What are the key properties of 6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one?
6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one has a molecular weight of 214.27 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 170464517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).