1-benzyl-2-heptylpyrrole

C18H25N — CID 102411152

IUPAC1-benzyl-2-heptylpyrrole
SMILESCCCCCCCc1cccn1Cc1ccccc1
InChIInChI=1S/C18H25N/c1-2-3-4-5-9-13-18-14-10-15-19(18)16-17-11-7-6-8-12-17/h6-8,10-12,14-15H,2-5,9,13,16H2,1H3
InChIKeyVDODAIYCKBEIDD-UHFFFAOYSA-N
MW255.41 g/mol
LogP5.05
Rot. Bonds8

About 1-benzyl-2-heptylpyrrole

1-benzyl-2-heptylpyrrole (PubChem CID 102411152) has the molecular formula C18H25N and a molecular weight of 255.41 g/mol. Its IUPAC name is 1-benzyl-2-heptylpyrrole.

Molecular Properties

Compound Name1-benzyl-2-heptylpyrrole
PubChem CID102411152
Molecular FormulaC18H25N
Molecular Weight255.41 g/mol
Exact Mass255.20
IUPAC Name1-benzyl-2-heptylpyrrole
SMILESCCCCCCCc1cccn1Cc1ccccc1
InChIInChI=1S/C18H25N/c1-2-3-4-5-9-13-18-14-10-15-19(18)16-17-11-7-6-8-12-17/h6-8,10-12,14-15H,2-5,9,13,16H2,1H3
InChIKeyVDODAIYCKBEIDD-UHFFFAOYSA-N
XLogP5.05
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.41
LogP ≤ 55.05
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-(bromomethyl)-2-hexylpyrrole
CID 175000826
1-benzyl-2-octylimidazole
CID 70491727
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide
CID 7327311
1,2-dibenzylpyrrole
CID 15912413
N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide
CID 3651231
1-benzyl-3-methyl-2-tridecylimidazol-3-ium
CID 87896771
1-octyl-2-propylpyrrole
CID 171570532
1-hexyl-2-propylpyrrole
CID 171570441
1-dodecyl-2-propylpyrrole
CID 171571227
octaoctacontylbenzene
CID 165359374
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-heptylpyrrole?
The IUPAC name of 1-benzyl-2-heptylpyrrole (CID 102411152) is 1-benzyl-2-heptylpyrrole.
What is the SMILES notation for 1-benzyl-2-heptylpyrrole?
The canonical SMILES for 1-benzyl-2-heptylpyrrole is CCCCCCCc1cccn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-heptylpyrrole?
The InChIKey is VDODAIYCKBEIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N/c1-2-3-4-5-9-13-18-14-10-15-19(18)16-17-11-7-6-8-12-17/h6-8,10-12,14-15H,2-5,9,13,16H2,1H3.
What are the key properties of 1-benzyl-2-heptylpyrrole?
1-benzyl-2-heptylpyrrole has a molecular weight of 255.41 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-heptylpyrrole is sourced from PubChem (CID 102411152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).