4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol

C17H21NO — CID 86597286

IUPAC4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
SMILESCc1cccc(C#CC2(O)CCCC3CNCC32)c1
InChIInChI=1S/C17H21NO/c1-13-4-2-5-14(10-13)7-9-17(19)8-3-6-15-11-18-12-16(15)17/h2,4-5,10,15-16,18-19H,3,6,8,11-12H2,1H3
InChIKeyKALJRNNEKZDUEQ-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.10
Rot. Bonds

About 4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol

4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol (PubChem CID 86597286) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol.

Molecular Properties

Compound Name4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
PubChem CID86597286
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
SMILESCc1cccc(C#CC2(O)CCCC3CNCC32)c1
InChIInChI=1S/C17H21NO/c1-13-4-2-5-14(10-13)7-9-17(19)8-3-6-15-11-18-12-16(15)17/h2,4-5,10,15-16,18-19H,3,6,8,11-12H2,1H3
InChIKeyKALJRNNEKZDUEQ-UHFFFAOYSA-N
XLogP2.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
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 4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The IUPAC name of 4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol (CID 86597286) is 4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol.
What is the SMILES notation for 4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The canonical SMILES for 4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol is Cc1cccc(C#CC2(O)CCCC3CNCC32)c1.
What is the InChIKey of 4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The InChIKey is KALJRNNEKZDUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-13-4-2-5-14(10-13)7-9-17(19)8-3-6-15-11-18-12-16(15)17/h2,4-5,10,15-16,18-19H,3,6,8,11-12H2,1H3.
What are the key properties of 4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol has a molecular weight of 255.36 g/mol, XLogP of 2.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol is sourced from PubChem (CID 86597286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).