[1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine

C14H24N2O — CID 114191654

IUPAC[1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine
SMILESNCc1cccn1CCCCC1CCOCC1
InChIInChI=1S/C14H24N2O/c15-12-14-5-3-9-16(14)8-2-1-4-13-6-10-17-11-7-13/h3,5,9,13H,1-2,4,6-8,10-12,15H2
InChIKeyJNWJWSVXMDLJBG-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.54
Rot. Bonds6

About [1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine

[1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine (PubChem CID 114191654) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is [1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine.

Molecular Properties

Compound Name[1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine
PubChem CID114191654
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name[1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine
SMILESNCc1cccn1CCCCC1CCOCC1
InChIInChI=1S/C14H24N2O/c15-12-14-5-3-9-16(14)8-2-1-4-13-6-10-17-11-7-13/h3,5,9,13H,1-2,4,6-8,10-12,15H2
InChIKeyJNWJWSVXMDLJBG-UHFFFAOYSA-N
XLogP2.54
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine?
The IUPAC name of [1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine (CID 114191654) is [1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine.
What is the SMILES notation for [1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine?
The canonical SMILES for [1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine is NCc1cccn1CCCCC1CCOCC1.
What is the InChIKey of [1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine?
The InChIKey is JNWJWSVXMDLJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c15-12-14-5-3-9-16(14)8-2-1-4-13-6-10-17-11-7-13/h3,5,9,13H,1-2,4,6-8,10-12,15H2.
What are the key properties of [1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine?
[1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine has a molecular weight of 236.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine is sourced from PubChem (CID 114191654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).