N-(2-methylbutyl)-3-pyrrol-1-ylaniline

C15H20N2 — CID 43732946

IUPACN-(2-methylbutyl)-3-pyrrol-1-ylaniline
SMILESCCC(C)CNc1cccc(-n2cccc2)c1
InChIInChI=1S/C15H20N2/c1-3-13(2)12-16-14-7-6-8-15(11-14)17-9-4-5-10-17/h4-11,13,16H,3,12H2,1-2H3
InChIKeyGCVCDPLPXOHYGG-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.94
Rot. Bonds5

About N-(2-methylbutyl)-3-pyrrol-1-ylaniline

N-(2-methylbutyl)-3-pyrrol-1-ylaniline (PubChem CID 43732946) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is N-(2-methylbutyl)-3-pyrrol-1-ylaniline.

Molecular Properties

Compound NameN-(2-methylbutyl)-3-pyrrol-1-ylaniline
PubChem CID43732946
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC NameN-(2-methylbutyl)-3-pyrrol-1-ylaniline
SMILESCCC(C)CNc1cccc(-n2cccc2)c1
InChIInChI=1S/C15H20N2/c1-3-13(2)12-16-14-7-6-8-15(11-14)17-9-4-5-10-17/h4-11,13,16H,3,12H2,1-2H3
InChIKeyGCVCDPLPXOHYGG-UHFFFAOYSA-N
XLogP3.94
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutyl)-3-pyrrol-1-ylaniline?
The IUPAC name of N-(2-methylbutyl)-3-pyrrol-1-ylaniline (CID 43732946) is N-(2-methylbutyl)-3-pyrrol-1-ylaniline.
What is the SMILES notation for N-(2-methylbutyl)-3-pyrrol-1-ylaniline?
The canonical SMILES for N-(2-methylbutyl)-3-pyrrol-1-ylaniline is CCC(C)CNc1cccc(-n2cccc2)c1.
What is the InChIKey of N-(2-methylbutyl)-3-pyrrol-1-ylaniline?
The InChIKey is GCVCDPLPXOHYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-3-13(2)12-16-14-7-6-8-15(11-14)17-9-4-5-10-17/h4-11,13,16H,3,12H2,1-2H3.
What are the key properties of N-(2-methylbutyl)-3-pyrrol-1-ylaniline?
N-(2-methylbutyl)-3-pyrrol-1-ylaniline has a molecular weight of 228.34 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutyl)-3-pyrrol-1-ylaniline is sourced from PubChem (CID 43732946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).