3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine

C13H20N2 — CID 158599179

IUPAC3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine
SMILESCCCCC#CC1=CC(NC(C)C)=NC1
InChIInChI=1S/C13H20N2/c1-4-5-6-7-8-12-9-13(14-10-12)15-11(2)3/h9,11H,4-6,10H2,1-3H3,(H,14,15)
InChIKeyRHQPOAQRQMLDQX-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.52
Rot. Bonds3

About 3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine

3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine (PubChem CID 158599179) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine.

Molecular Properties

Compound Name3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine
PubChem CID158599179
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine
SMILESCCCCC#CC1=CC(NC(C)C)=NC1
InChIInChI=1S/C13H20N2/c1-4-5-6-7-8-12-9-13(14-10-12)15-11(2)3/h9,11H,4-6,10H2,1-3H3,(H,14,15)
InChIKeyRHQPOAQRQMLDQX-UHFFFAOYSA-N
XLogP2.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine 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-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine?
The IUPAC name of 3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine (CID 158599179) is 3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine.
What is the SMILES notation for 3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine?
The canonical SMILES for 3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine is CCCCC#CC1=CC(NC(C)C)=NC1.
What is the InChIKey of 3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine?
The InChIKey is RHQPOAQRQMLDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-4-5-6-7-8-12-9-13(14-10-12)15-11(2)3/h9,11H,4-6,10H2,1-3H3,(H,14,15).
What are the key properties of 3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine?
3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine has a molecular weight of 204.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-ynyl-N-propan-2-yl-2H-pyrrol-5-amine is sourced from PubChem (CID 158599179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).