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

C12H21N — CID 164955739

IUPAC5-(2,2-dimethylhexan-3-yl)-3H-pyrrole
SMILESCCCC(C1=CCC=N1)C(C)(C)C
InChIInChI=1S/C12H21N/c1-5-7-10(12(2,3)4)11-8-6-9-13-11/h8-10H,5-7H2,1-4H3
InChIKeyZXUYVICQNCKIJE-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.81
Rot. Bonds3

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

5-(2,2-dimethylhexan-3-yl)-3H-pyrrole (PubChem CID 164955739) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 5-(2,2-dimethylhexan-3-yl)-3H-pyrrole.

Molecular Properties

Compound Name5-(2,2-dimethylhexan-3-yl)-3H-pyrrole
PubChem CID164955739
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name5-(2,2-dimethylhexan-3-yl)-3H-pyrrole
SMILESCCCC(C1=CCC=N1)C(C)(C)C
InChIInChI=1S/C12H21N/c1-5-7-10(12(2,3)4)11-8-6-9-13-11/h8-10H,5-7H2,1-4H3
InChIKeyZXUYVICQNCKIJE-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole
CID 58164963
5-(3-methylbutyl)-3H-pyrrole
CID 58324839
5-(2,3,3-trimethylbutan-2-yl)-3H-pyrrole
CID 58398282
5-(3,3-dimethylbutyl)-3H-pyrrole
CID 58543330
5-(cyclohex-2-en-1-ylmethyl)-3H-pyrrole
CID 59152616
5-[(4-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152617
5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152619
5-[(3-methylcyclopent-2-en-1-yl)methyl]-3H-pyrrole
CID 59152625
5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152633
5-[(3-ethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 68011916
N-[(2Z,4Z)-6-ethylnona-2,4-dien-5-yl]ethanimine
CID 89186964

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylhexan-3-yl)-3H-pyrrole?
The IUPAC name of 5-(2,2-dimethylhexan-3-yl)-3H-pyrrole (CID 164955739) is 5-(2,2-dimethylhexan-3-yl)-3H-pyrrole.
What is the SMILES notation for 5-(2,2-dimethylhexan-3-yl)-3H-pyrrole?
The canonical SMILES for 5-(2,2-dimethylhexan-3-yl)-3H-pyrrole is CCCC(C1=CCC=N1)C(C)(C)C.
What is the InChIKey of 5-(2,2-dimethylhexan-3-yl)-3H-pyrrole?
The InChIKey is ZXUYVICQNCKIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-7-10(12(2,3)4)11-8-6-9-13-11/h8-10H,5-7H2,1-4H3.
What are the key properties of 5-(2,2-dimethylhexan-3-yl)-3H-pyrrole?
5-(2,2-dimethylhexan-3-yl)-3H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.81, 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)-3H-pyrrole is sourced from PubChem (CID 164955739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).