5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole

C12H13N — CID 123592025

IUPAC5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole
SMILESC#CCN1Cc2ccc(C)cc2C1
InChIInChI=1S/C12H13N/c1-3-6-13-8-11-5-4-10(2)7-12(11)9-13/h1,4-5,7H,6,8-9H2,2H3
InChIKeyLHRGYYABQBLODN-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.94
Rot. Bonds1

About 5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole

5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole (PubChem CID 123592025) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole
PubChem CID123592025
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole
SMILESC#CCN1Cc2ccc(C)cc2C1
InChIInChI=1S/C12H13N/c1-3-6-13-8-11-5-4-10(2)7-12(11)9-13/h1,4-5,7H,6,8-9H2,2H3
InChIKeyLHRGYYABQBLODN-UHFFFAOYSA-N
XLogP1.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-propyl-1,3-dihydroisoindole
CID 130841289
2-(5-methyl-1,3-dihydroisoindol-2-yl)ethanol
CID 131133727
CID 176943794
CID 176943794
7-methyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 138537394
2-(4-ethylpiperazin-1-yl)-5-methyl-1,3-dihydroisoindole
CID 70171773
6-methyl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 89043863
6-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 145125206
N-methyl-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 142067783
4-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
CID 59017452
2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279778
2-[3-(3,4-dichlorophenyl)propyl]-5-methyl-1,3-dihydroisoindole
CID 137448596
2-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroisoindole
CID 70790411

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole?
The IUPAC name of 5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole (CID 123592025) is 5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole.
What is the SMILES notation for 5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole?
The canonical SMILES for 5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole is C#CCN1Cc2ccc(C)cc2C1.
What is the InChIKey of 5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole?
The InChIKey is LHRGYYABQBLODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-3-6-13-8-11-5-4-10(2)7-12(11)9-13/h1,4-5,7H,6,8-9H2,2H3.
What are the key properties of 5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole?
5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole has a molecular weight of 171.24 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole is sourced from PubChem (CID 123592025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).