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4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine

C16H21N — CID 151759391

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine
SMILESCCCCC1(Cc2ccncc2)C=CC=CC1
InChIInChI=1S/C16H21N/c1-2-3-9-16(10-5-4-6-11-16)14-15-7-12-17-13-8-15/h4-8,10,12-13H,2-3,9,11,14H2,1H3
InChIKeyRQFVYTGYQCKCSC-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.32
Rot. Bonds5

About 4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine

4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine (PubChem CID 151759391) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine.

Molecular Properties

Compound Name4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine
PubChem CID151759391
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine
SMILESCCCCC1(Cc2ccncc2)C=CC=CC1
InChIInChI=1S/C16H21N/c1-2-3-9-16(10-5-4-6-11-16)14-15-7-12-17-13-8-15/h4-8,10,12-13H,2-3,9,11,14H2,1H3
InChIKeyRQFVYTGYQCKCSC-UHFFFAOYSA-N
XLogP4.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine?
The IUPAC name of 4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine (CID 151759391) is 4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine.
What is the SMILES notation for 4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine?
The canonical SMILES for 4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine is CCCCC1(Cc2ccncc2)C=CC=CC1.
What is the InChIKey of 4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine?
The InChIKey is RQFVYTGYQCKCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-2-3-9-16(10-5-4-6-11-16)14-15-7-12-17-13-8-15/h4-8,10,12-13H,2-3,9,11,14H2,1H3.
What are the key properties of 4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine?
4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine has a molecular weight of 227.35 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine is sourced from PubChem (CID 151759391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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