N-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine

C13H22N2 — CID 137153888

IUPACN-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine
SMILESCCCC/N=C(\C)c1cc[nH]c1CCC
InChIInChI=1S/C13H22N2/c1-4-6-9-14-11(3)12-8-10-15-13(12)7-5-2/h8,10,15H,4-7,9H2,1-3H3/b14-11+
InChIKeyQZMKBCGDUMKFQS-SDNWHVSQSA-N
MW206.33 g/mol
LogP3.58
Rot. Bonds6

About N-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine

N-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine (PubChem CID 137153888) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is N-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine.

Molecular Properties

Compound NameN-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine
PubChem CID137153888
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC NameN-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine
SMILESCCCC/N=C(\C)c1cc[nH]c1CCC
InChIInChI=1S/C13H22N2/c1-4-6-9-14-11(3)12-8-10-15-13(12)7-5-2/h8,10,15H,4-7,9H2,1-3H3/b14-11+
InChIKeyQZMKBCGDUMKFQS-SDNWHVSQSA-N
XLogP3.58
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine?
The IUPAC name of N-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine (CID 137153888) is N-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine.
What is the SMILES notation for N-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine?
The canonical SMILES for N-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine is CCCC/N=C(\C)c1cc[nH]c1CCC.
What is the InChIKey of N-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine?
The InChIKey is QZMKBCGDUMKFQS-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H22N2/c1-4-6-9-14-11(3)12-8-10-15-13(12)7-5-2/h8,10,15H,4-7,9H2,1-3H3/b14-11+.
What are the key properties of N-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine?
N-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine has a molecular weight of 206.33 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2-propyl-1H-pyrrol-3-yl)ethanimine is sourced from PubChem (CID 137153888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).