1-heptan-2-yl-2,5-dimethylpyrrole

C13H23N — CID 63404385

IUPAC1-heptan-2-yl-2,5-dimethylpyrrole
SMILESCCCCCC(C)n1c(C)ccc1C
InChIInChI=1S/C13H23N/c1-5-6-7-8-11(2)14-12(3)9-10-13(14)4/h9-11H,5-8H2,1-4H3
InChIKeyANUNXDOLIMMZPH-UHFFFAOYSA-N
MW193.33 g/mol
LogP4.25
Rot. Bonds5

About 1-heptan-2-yl-2,5-dimethylpyrrole

1-heptan-2-yl-2,5-dimethylpyrrole (PubChem CID 63404385) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 1-heptan-2-yl-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-heptan-2-yl-2,5-dimethylpyrrole
PubChem CID63404385
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name1-heptan-2-yl-2,5-dimethylpyrrole
SMILESCCCCCC(C)n1c(C)ccc1C
InChIInChI=1S/C13H23N/c1-5-6-7-8-11(2)14-12(3)9-10-13(14)4/h9-11H,5-8H2,1-4H3
InChIKeyANUNXDOLIMMZPH-UHFFFAOYSA-N
XLogP4.25
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 54.25
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

1-[(2S)-butan-2-yl]-2,5-dimethylpyrrole
CID 7036282
3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole
CID 63385652
butane;3-methyloctane;1,4-xylene
CID 144940276
2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid
CID 81337398
1-heptan-2-ylpyrrole-2,5-dione
CID 22388775
2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 81336633
1-(1-bromooctyl)-4-methylbenzene
CID 63437569
1-(1-bromodecyl)-4-propan-2-ylbenzene
CID 65426216
4-ethyl-3-octan-2-yl-1H-imidazole-2-thione
CID 81336123
1-heptan-2-yl-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine
CID 63464666
1-methyl-4-(4-methylnonyl)benzene
CID 59776274
octane;octan-2-ol;bis(1,4-xylene)
CID 161441445

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2,5-dimethylpyrrole?
The IUPAC name of 1-heptan-2-yl-2,5-dimethylpyrrole (CID 63404385) is 1-heptan-2-yl-2,5-dimethylpyrrole.
What is the SMILES notation for 1-heptan-2-yl-2,5-dimethylpyrrole?
The canonical SMILES for 1-heptan-2-yl-2,5-dimethylpyrrole is CCCCCC(C)n1c(C)ccc1C.
What is the InChIKey of 1-heptan-2-yl-2,5-dimethylpyrrole?
The InChIKey is ANUNXDOLIMMZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-5-6-7-8-11(2)14-12(3)9-10-13(14)4/h9-11H,5-8H2,1-4H3.
What are the key properties of 1-heptan-2-yl-2,5-dimethylpyrrole?
1-heptan-2-yl-2,5-dimethylpyrrole has a molecular weight of 193.33 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2,5-dimethylpyrrole is sourced from PubChem (CID 63404385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).