2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole

C16H23N — CID 126717794

IUPAC2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole
SMILESC=C1C2C(C)=CC=C(C)C2C(=C)N1CCCC
InChIInChI=1S/C16H23N/c1-6-7-10-17-13(4)15-11(2)8-9-12(3)16(15)14(17)5/h8-9,15-16H,4-7,10H2,1-3H3
InChIKeyFDWMPYCFHHQWHG-UHFFFAOYSA-N
MW229.37 g/mol
LogP4.27
Rot. Bonds3

About 2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole

2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole (PubChem CID 126717794) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole.

Molecular Properties

Compound Name2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole
PubChem CID126717794
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole
SMILESC=C1C2C(C)=CC=C(C)C2C(=C)N1CCCC
InChIInChI=1S/C16H23N/c1-6-7-10-17-13(4)15-11(2)8-9-12(3)16(15)14(17)5/h8-9,15-16H,4-7,10H2,1-3H3
InChIKeyFDWMPYCFHHQWHG-UHFFFAOYSA-N
XLogP4.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole?
The IUPAC name of 2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole (CID 126717794) is 2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole.
What is the SMILES notation for 2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole?
The canonical SMILES for 2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole is C=C1C2C(C)=CC=C(C)C2C(=C)N1CCCC.
What is the InChIKey of 2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole?
The InChIKey is FDWMPYCFHHQWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-6-7-10-17-13(4)15-11(2)8-9-12(3)16(15)14(17)5/h8-9,15-16H,4-7,10H2,1-3H3.
What are the key properties of 2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole?
2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole has a molecular weight of 229.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole is sourced from PubChem (CID 126717794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).