(E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine

C8H12N2 — CID 83694258

IUPAC(E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine
SMILESNCC/C=C/c1ccc[nH]1
InChIInChI=1S/C8H12N2/c9-6-2-1-4-8-5-3-7-10-8/h1,3-5,7,10H,2,6,9H2/b4-1+
InChIKeyBNSXGAVXSPJJTI-DAFODLJHSA-N
MW136.20 g/mol
LogP1.38
Rot. Bonds3

About (E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine

(E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine (PubChem CID 83694258) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is (E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine
PubChem CID83694258
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name(E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine
SMILESNCC/C=C/c1ccc[nH]1
InChIInChI=1S/C8H12N2/c9-6-2-1-4-8-5-3-7-10-8/h1,3-5,7,10H,2,6,9H2/b4-1+
InChIKeyBNSXGAVXSPJJTI-DAFODLJHSA-N
XLogP1.38
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine?
The IUPAC name of (E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine (CID 83694258) is (E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine is NCC/C=C/c1ccc[nH]1.
What is the InChIKey of (E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine?
The InChIKey is BNSXGAVXSPJJTI-DAFODLJHSA-N. The full InChI is InChI=1S/C8H12N2/c9-6-2-1-4-8-5-3-7-10-8/h1,3-5,7,10H,2,6,9H2/b4-1+.
What are the key properties of (E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine?
(E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine has a molecular weight of 136.20 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine is sourced from PubChem (CID 83694258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).