2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine

C19H29N — CID 106778586

IUPAC2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
SMILESCC(C)(C)c1ccc(CC2CCC3CCCC3N2)cc1
InChIInChI=1S/C19H29N/c1-19(2,3)16-10-7-14(8-11-16)13-17-12-9-15-5-4-6-18(15)20-17/h7-8,10-11,15,17-18,20H,4-6,9,12-13H2,1-3H3
InChIKeyHLXMDNWBRLEBQU-UHFFFAOYSA-N
MW271.45 g/mol
LogP4.45
Rot. Bonds2

About 2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine

2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine (PubChem CID 106778586) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
PubChem CID106778586
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
SMILESCC(C)(C)c1ccc(CC2CCC3CCCC3N2)cc1
InChIInChI=1S/C19H29N/c1-19(2,3)16-10-7-14(8-11-16)13-17-12-9-15-5-4-6-18(15)20-17/h7-8,10-11,15,17-18,20H,4-6,9,12-13H2,1-3H3
InChIKeyHLXMDNWBRLEBQU-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine (CID 106778586) is 2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine is CC(C)(C)c1ccc(CC2CCC3CCCC3N2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine?
The InChIKey is HLXMDNWBRLEBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N/c1-19(2,3)16-10-7-14(8-11-16)13-17-12-9-15-5-4-6-18(15)20-17/h7-8,10-11,15,17-18,20H,4-6,9,12-13H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine?
2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine has a molecular weight of 271.45 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine is sourced from PubChem (CID 106778586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).