3-butyl-1H-phenalene

C17H18 — CID 174644054

IUPAC3-butyl-1H-phenalene
SMILESCCCCC1=CCc2cccc3cccc1c23
InChIInChI=1S/C17H18/c1-2-3-6-13-11-12-15-8-4-7-14-9-5-10-16(13)17(14)15/h4-5,7-11H,2-3,6,12H2,1H3
InChIKeyXJNSDBCYUHLILL-UHFFFAOYSA-N
MW222.33 g/mol
LogP4.97
Rot. Bonds3

About 3-butyl-1H-phenalene

3-butyl-1H-phenalene (PubChem CID 174644054) has the molecular formula C17H18 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-butyl-1H-phenalene.

Molecular Properties

Compound Name3-butyl-1H-phenalene
PubChem CID174644054
Molecular FormulaC17H18
Molecular Weight222.33 g/mol
Exact Mass222.14
IUPAC Name3-butyl-1H-phenalene
SMILESCCCCC1=CCc2cccc3cccc1c23
InChIInChI=1S/C17H18/c1-2-3-6-13-11-12-15-8-4-7-14-9-5-10-16(13)17(14)15/h4-5,7-11H,2-3,6,12H2,1H3
InChIKeyXJNSDBCYUHLILL-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 174363850
2-(3H-phenalen-1-yl)acetic acid
CID 140967462
3H-phenalen-1-ol
CID 69253021
CID 175026640
CID 175026640
dichlorozirconium;3-propyl-1H-indene
CID 175084745
3-propyl-1H-cyclopenta[b]naphthalene
CID 156638255
butyl 3-(3H-inden-1-yl)propanoate
CID 22758162
1,2-dihydroacenaphthylene;9H-fluorene;propane
CID 158482516
1-butyl-2H-benzo[cd]indole
CID 154019037
bis(9H-fluorene);methane;pentane
CID 158815702
25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 102468300
2-(3H-inden-1-yl)-N-methylethanamine
CID 58164560

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1H-phenalene?
The IUPAC name of 3-butyl-1H-phenalene (CID 174644054) is 3-butyl-1H-phenalene.
What is the SMILES notation for 3-butyl-1H-phenalene?
The canonical SMILES for 3-butyl-1H-phenalene is CCCCC1=CCc2cccc3cccc1c23.
What is the InChIKey of 3-butyl-1H-phenalene?
The InChIKey is XJNSDBCYUHLILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18/c1-2-3-6-13-11-12-15-8-4-7-14-9-5-10-16(13)17(14)15/h4-5,7-11H,2-3,6,12H2,1H3.
What are the key properties of 3-butyl-1H-phenalene?
3-butyl-1H-phenalene has a molecular weight of 222.33 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1H-phenalene is sourced from PubChem (CID 174644054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).