5-(2,2-dimethylhexan-3-yl)-2H-pyrrole

C12H21N — CID 164955738

IUPAC5-(2,2-dimethylhexan-3-yl)-2H-pyrrole
SMILESCCCC(C1=NCC=C1)C(C)(C)C
InChIInChI=1S/C12H21N/c1-5-7-10(12(2,3)4)11-8-6-9-13-11/h6,8,10H,5,7,9H2,1-4H3
InChIKeyODPDFLHDRHBUQH-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.46
Rot. Bonds3

About 5-(2,2-dimethylhexan-3-yl)-2H-pyrrole

5-(2,2-dimethylhexan-3-yl)-2H-pyrrole (PubChem CID 164955738) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 5-(2,2-dimethylhexan-3-yl)-2H-pyrrole.

Molecular Properties

Compound Name5-(2,2-dimethylhexan-3-yl)-2H-pyrrole
PubChem CID164955738
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name5-(2,2-dimethylhexan-3-yl)-2H-pyrrole
SMILESCCCC(C1=NCC=C1)C(C)(C)C
InChIInChI=1S/C12H21N/c1-5-7-10(12(2,3)4)11-8-6-9-13-11/h6,8,10H,5,7,9H2,1-4H3
InChIKeyODPDFLHDRHBUQH-UHFFFAOYSA-N
XLogP3.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5,6-Dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine
CID 70309949
3,5,5-trimethyl-N-(2-methylpropyl)cyclohex-2-en-1-imine
CID 70516911
(1Z)-3,5,5-Trimethyl-N-(prop-2-en-1-yl)cyclohex-2-en-1-imine
CID 238062
2,5-ditert-butyl-2H-pyrrole
CID 22374998
4,5-di(propan-2-yl)-2H-pyrrole
CID 22891060
5-tert-butyl-2H-pyrrole
CID 57674557
5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole
CID 58051750
2,4,5-tri(propan-2-yl)-2H-pyrrole
CID 58164706
4-tert-butyl-5-ethenyl-2H-pyrrole
CID 58263748
4,5-ditert-butyl-2H-pyrrole
CID 59746509
2-methyl-4,5-di(propan-2-yl)-2H-pyrrole
CID 89060382
5-tert-butyl-N-(2-methylbutan-2-yl)-4-propan-2-ylcyclopent-2-en-1-imine
CID 90867406

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylhexan-3-yl)-2H-pyrrole?
The IUPAC name of 5-(2,2-dimethylhexan-3-yl)-2H-pyrrole (CID 164955738) is 5-(2,2-dimethylhexan-3-yl)-2H-pyrrole.
What is the SMILES notation for 5-(2,2-dimethylhexan-3-yl)-2H-pyrrole?
The canonical SMILES for 5-(2,2-dimethylhexan-3-yl)-2H-pyrrole is CCCC(C1=NCC=C1)C(C)(C)C.
What is the InChIKey of 5-(2,2-dimethylhexan-3-yl)-2H-pyrrole?
The InChIKey is ODPDFLHDRHBUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-7-10(12(2,3)4)11-8-6-9-13-11/h6,8,10H,5,7,9H2,1-4H3.
What are the key properties of 5-(2,2-dimethylhexan-3-yl)-2H-pyrrole?
5-(2,2-dimethylhexan-3-yl)-2H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylhexan-3-yl)-2H-pyrrole is sourced from PubChem (CID 164955738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).