4-(2,2-dimethylhexan-3-yl)-2H-pyrrole

C12H21N — CID 164955737

IUPAC4-(2,2-dimethylhexan-3-yl)-2H-pyrrole
SMILESCCCC(C1=CCN=C1)C(C)(C)C
InChIInChI=1S/C12H21N/c1-5-6-11(12(2,3)4)10-7-8-13-9-10/h7,9,11H,5-6,8H2,1-4H3
InChIKeyPSBYFEYVQOORRH-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.46
Rot. Bonds3

About 4-(2,2-dimethylhexan-3-yl)-2H-pyrrole

4-(2,2-dimethylhexan-3-yl)-2H-pyrrole (PubChem CID 164955737) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-(2,2-dimethylhexan-3-yl)-2H-pyrrole.

Molecular Properties

Compound Name4-(2,2-dimethylhexan-3-yl)-2H-pyrrole
PubChem CID164955737
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-(2,2-dimethylhexan-3-yl)-2H-pyrrole
SMILESCCCC(C1=CCN=C1)C(C)(C)C
InChIInChI=1S/C12H21N/c1-5-6-11(12(2,3)4)10-7-8-13-9-10/h7,9,11H,5-6,8H2,1-4H3
InChIKeyPSBYFEYVQOORRH-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

2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole
CID 123776204
2-Isopropyl-2-ethyl-4-methylpyrrole
CID 129786814
(Z)-3-(2,4-dimethylcyclobutyl)-N,2-dimethylprop-2-en-1-imine
CID 68249452
(2Z)-2-ethylidene-N,4-dimethylhexan-1-imine
CID 87981822
4-(2,2-dimethylpropyl)-2H-pyrrole
CID 89113097
N-methyl-1-(2,4,6-trimethyl-2-bicyclo[3.2.0]hept-3-enyl)methanimine
CID 89229664
(Z)-N-methyl-2-(2-methylpropyl)pent-2-en-1-imine
CID 90701519
N-methyl-2-(2-methylbutyl)hex-2-en-1-imine
CID 91384576
4-(2-methylpropyl)-2H-pyrrole
CID 117619853
4,5-Ditert-butyl-2,5-dihydropyridine
CID 117715661
5-tert-butyl-2-ethyl-4-propan-2-yl-2H-pyrrole
CID 123213753
N,3-dimethyl-4-propan-2-ylhept-2-en-1-imine
CID 123269754

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylhexan-3-yl)-2H-pyrrole?
The IUPAC name of 4-(2,2-dimethylhexan-3-yl)-2H-pyrrole (CID 164955737) is 4-(2,2-dimethylhexan-3-yl)-2H-pyrrole.
What is the SMILES notation for 4-(2,2-dimethylhexan-3-yl)-2H-pyrrole?
The canonical SMILES for 4-(2,2-dimethylhexan-3-yl)-2H-pyrrole is CCCC(C1=CCN=C1)C(C)(C)C.
What is the InChIKey of 4-(2,2-dimethylhexan-3-yl)-2H-pyrrole?
The InChIKey is PSBYFEYVQOORRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-6-11(12(2,3)4)10-7-8-13-9-10/h7,9,11H,5-6,8H2,1-4H3.
What are the key properties of 4-(2,2-dimethylhexan-3-yl)-2H-pyrrole?
4-(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 4-(2,2-dimethylhexan-3-yl)-2H-pyrrole is sourced from PubChem (CID 164955737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).