3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol

C18H26N2O — CID 57052668

IUPAC3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol
SMILESOCCCC1(CCCCNCc2ccccc2)C=CC=N1
InChIInChI=1S/C18H26N2O/c21-15-7-12-18(11-6-14-20-18)10-4-5-13-19-16-17-8-2-1-3-9-17/h1-3,6,8-9,11,14,19,21H,4-5,7,10,12-13,15-16H2
InChIKeyJAMFRDOGTJIDEA-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.10
Rot. Bonds10

About 3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol

3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol (PubChem CID 57052668) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol
PubChem CID57052668
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol
SMILESOCCCC1(CCCCNCc2ccccc2)C=CC=N1
InChIInChI=1S/C18H26N2O/c21-15-7-12-18(11-6-14-20-18)10-4-5-13-19-16-17-8-2-1-3-9-17/h1-3,6,8-9,11,14,19,21H,4-5,7,10,12-13,15-16H2
InChIKeyJAMFRDOGTJIDEA-UHFFFAOYSA-N
XLogP3.10
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol?
The IUPAC name of 3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol (CID 57052668) is 3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol.
What is the SMILES notation for 3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol?
The canonical SMILES for 3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol is OCCCC1(CCCCNCc2ccccc2)C=CC=N1.
What is the InChIKey of 3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol?
The InChIKey is JAMFRDOGTJIDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c21-15-7-12-18(11-6-14-20-18)10-4-5-13-19-16-17-8-2-1-3-9-17/h1-3,6,8-9,11,14,19,21H,4-5,7,10,12-13,15-16H2.
What are the key properties of 3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol?
3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol has a molecular weight of 286.42 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(benzylamino)butyl]pyrrol-2-yl]propan-1-ol is sourced from PubChem (CID 57052668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).