2-butyl-5-methyl-3,4-dihydro-2H-pyrrole

C9H17N — CID 535761

IUPAC2-butyl-5-methyl-3,4-dihydro-2H-pyrrole
SMILESCCCCC1CCC(C)=N1
InChIInChI=1S/C9H17N/c1-3-4-5-9-7-6-8(2)10-9/h9H,3-7H2,1-2H3
InChIKeyYSVUZJBZXHNBJA-UHFFFAOYSA-N
MW139.24 g/mol
LogP2.80
Rot. Bonds3

About 2-butyl-5-methyl-3,4-dihydro-2H-pyrrole

2-butyl-5-methyl-3,4-dihydro-2H-pyrrole (PubChem CID 535761) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 2-butyl-5-methyl-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name2-butyl-5-methyl-3,4-dihydro-2H-pyrrole
PubChem CID535761
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name2-butyl-5-methyl-3,4-dihydro-2H-pyrrole
SMILESCCCCC1CCC(C)=N1
InChIInChI=1S/C9H17N/c1-3-4-5-9-7-6-8(2)10-9/h9H,3-7H2,1-2H3
InChIKeyYSVUZJBZXHNBJA-UHFFFAOYSA-N
XLogP2.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-butyl-5-methyl-3,4-dihydro-2H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methyl-3,4-dihydro-2H-pyrrole?
The IUPAC name of 2-butyl-5-methyl-3,4-dihydro-2H-pyrrole (CID 535761) is 2-butyl-5-methyl-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 2-butyl-5-methyl-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 2-butyl-5-methyl-3,4-dihydro-2H-pyrrole is CCCCC1CCC(C)=N1.
What is the InChIKey of 2-butyl-5-methyl-3,4-dihydro-2H-pyrrole?
The InChIKey is YSVUZJBZXHNBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-3-4-5-9-7-6-8(2)10-9/h9H,3-7H2,1-2H3.
What are the key properties of 2-butyl-5-methyl-3,4-dihydro-2H-pyrrole?
2-butyl-5-methyl-3,4-dihydro-2H-pyrrole has a molecular weight of 139.24 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methyl-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 535761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).