1-hexyl-3,4-dimethylpyrrole

C12H21N — CID 11252331

IUPAC1-hexyl-3,4-dimethylpyrrole
SMILESCCCCCCn1cc(C)c(C)c1
InChIInChI=1S/C12H21N/c1-4-5-6-7-8-13-9-11(2)12(3)10-13/h9-10H,4-8H2,1-3H3
InChIKeyRFGNRAJWYWPXIR-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.69
Rot. Bonds5

About 1-hexyl-3,4-dimethylpyrrole

1-hexyl-3,4-dimethylpyrrole (PubChem CID 11252331) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-hexyl-3,4-dimethylpyrrole.

Molecular Properties

Compound Name1-hexyl-3,4-dimethylpyrrole
PubChem CID11252331
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-hexyl-3,4-dimethylpyrrole
SMILESCCCCCCn1cc(C)c(C)c1
InChIInChI=1S/C12H21N/c1-4-5-6-7-8-13-9-11(2)12(3)10-13/h9-10H,4-8H2,1-3H3
InChIKeyRFGNRAJWYWPXIR-UHFFFAOYSA-N
XLogP3.69
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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1-docosylpyrrole
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1-dodecylimidazol-4-amine
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1-decylpyridin-4-imine
CID 534503
(1-heptylpyrrol-3-yl)methanol
CID 66399953
trimethyl-(1-octylimidazol-4-yl)azanium
CID 174760325
3-propyl-1-undecylpyrrole;hydrochloride
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6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone
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CID 83208596
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CID 82990837

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3,4-dimethylpyrrole?
The IUPAC name of 1-hexyl-3,4-dimethylpyrrole (CID 11252331) is 1-hexyl-3,4-dimethylpyrrole.
What is the SMILES notation for 1-hexyl-3,4-dimethylpyrrole?
The canonical SMILES for 1-hexyl-3,4-dimethylpyrrole is CCCCCCn1cc(C)c(C)c1.
What is the InChIKey of 1-hexyl-3,4-dimethylpyrrole?
The InChIKey is RFGNRAJWYWPXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-4-5-6-7-8-13-9-11(2)12(3)10-13/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-hexyl-3,4-dimethylpyrrole?
1-hexyl-3,4-dimethylpyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,4-dimethylpyrrole is sourced from PubChem (CID 11252331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).