N-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine

C10H18N2 — CID 98013882

IUPACN-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine
SMILESCCNCCCCc1cc[nH]c1
InChIInChI=1S/C10H18N2/c1-2-11-7-4-3-5-10-6-8-12-9-10/h6,8-9,11-12H,2-5,7H2,1H3
InChIKeyPVESIRVIXSATOF-UHFFFAOYSA-N
MW166.27 g/mol
LogP1.95
Rot. Bonds6

About N-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine

N-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine (PubChem CID 98013882) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is N-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine
PubChem CID98013882
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC NameN-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine
SMILESCCNCCCCc1cc[nH]c1
InChIInChI=1S/C10H18N2/c1-2-11-7-4-3-5-10-6-8-12-9-10/h6,8-9,11-12H,2-5,7H2,1H3
InChIKeyPVESIRVIXSATOF-UHFFFAOYSA-N
XLogP1.95
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine?
The IUPAC name of N-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine (CID 98013882) is N-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine?
The canonical SMILES for N-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine is CCNCCCCc1cc[nH]c1.
What is the InChIKey of N-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine?
The InChIKey is PVESIRVIXSATOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-2-11-7-4-3-5-10-6-8-12-9-10/h6,8-9,11-12H,2-5,7H2,1H3.
What are the key properties of N-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine?
N-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine has a molecular weight of 166.27 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(1H-pyrrol-3-yl)butan-1-amine is sourced from PubChem (CID 98013882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).