6-(4-phenylbutyl)-1H-isoindole

C18H19N — CID 157414357

IUPAC6-(4-phenylbutyl)-1H-isoindole
SMILESC1=NCc2cc(CCCCc3ccccc3)ccc21
InChIInChI=1S/C18H19N/c1-2-6-15(7-3-1)8-4-5-9-16-10-11-17-13-19-14-18(17)12-16/h1-3,6-7,10-13H,4-5,8-9,14H2
InChIKeyBOQYGZUXPUKZIJ-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.18
Rot. Bonds5

About 6-(4-phenylbutyl)-1H-isoindole

6-(4-phenylbutyl)-1H-isoindole (PubChem CID 157414357) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 6-(4-phenylbutyl)-1H-isoindole.

Molecular Properties

Compound Name6-(4-phenylbutyl)-1H-isoindole
PubChem CID157414357
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name6-(4-phenylbutyl)-1H-isoindole
SMILESC1=NCc2cc(CCCCc3ccccc3)ccc21
InChIInChI=1S/C18H19N/c1-2-6-15(7-3-1)8-4-5-9-16-10-11-17-13-19-14-18(17)12-16/h1-3,6-7,10-13H,4-5,8-9,14H2
InChIKeyBOQYGZUXPUKZIJ-UHFFFAOYSA-N
XLogP4.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-(4-phenylbutyl)-1H-isoindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 143940802
4-phenylbutylbenzene
CID 141301927
hafnium;4-phenylbutylbenzene
CID 175889972
1,4-bis(3-phenylpropyl)benzene
CID 59467322
methane;4-phenylbutylbenzene
CID 173386802
1,3-bis(2-phenylethyl)benzene;1,4-bis(2-phenylethyl)benzene;1,3-bis(3-phenylpropyl)benzene;1,4-bis(3-phenylpropyl)benzene
CID 161066607
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
1,2-dimethyl-4-(6-phenylhexyl)benzene
CID 123294821
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
CID 159131095
CID 159131095
1-benzyl-3-(6-phenylhexyl)benzene
CID 123789235
1H-indene;1H-isoindole
CID 159523195

Frequently Asked Questions

What is the IUPAC name of 6-(4-phenylbutyl)-1H-isoindole?
The IUPAC name of 6-(4-phenylbutyl)-1H-isoindole (CID 157414357) is 6-(4-phenylbutyl)-1H-isoindole.
What is the SMILES notation for 6-(4-phenylbutyl)-1H-isoindole?
The canonical SMILES for 6-(4-phenylbutyl)-1H-isoindole is C1=NCc2cc(CCCCc3ccccc3)ccc21.
What is the InChIKey of 6-(4-phenylbutyl)-1H-isoindole?
The InChIKey is BOQYGZUXPUKZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-2-6-15(7-3-1)8-4-5-9-16-10-11-17-13-19-14-18(17)12-16/h1-3,6-7,10-13H,4-5,8-9,14H2.
What are the key properties of 6-(4-phenylbutyl)-1H-isoindole?
6-(4-phenylbutyl)-1H-isoindole has a molecular weight of 249.36 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenylbutyl)-1H-isoindole is sourced from PubChem (CID 157414357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).