3-N-pentyl-2H-pyrrole-3,5-diamine

C9H17N3 — CID 142800844

IUPAC3-N-pentyl-2H-pyrrole-3,5-diamine
SMILESCCCCCNC1=CC(N)=NC1
InChIInChI=1S/C9H17N3/c1-2-3-4-5-11-8-6-9(10)12-7-8/h6,11H,2-5,7H2,1H3,(H2,10,12)
InChIKeyPDQNAOWZCMHSSW-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.02
Rot. Bonds5

About 3-N-pentyl-2H-pyrrole-3,5-diamine

3-N-pentyl-2H-pyrrole-3,5-diamine (PubChem CID 142800844) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3-N-pentyl-2H-pyrrole-3,5-diamine.

Molecular Properties

Compound Name3-N-pentyl-2H-pyrrole-3,5-diamine
PubChem CID142800844
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name3-N-pentyl-2H-pyrrole-3,5-diamine
SMILESCCCCCNC1=CC(N)=NC1
InChIInChI=1S/C9H17N3/c1-2-3-4-5-11-8-6-9(10)12-7-8/h6,11H,2-5,7H2,1H3,(H2,10,12)
InChIKeyPDQNAOWZCMHSSW-UHFFFAOYSA-N
XLogP1.02
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.02
H-Bond Donors ≤ 52
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 3-N-pentyl-2H-pyrrole-3,5-diamine?
The IUPAC name of 3-N-pentyl-2H-pyrrole-3,5-diamine (CID 142800844) is 3-N-pentyl-2H-pyrrole-3,5-diamine.
What is the SMILES notation for 3-N-pentyl-2H-pyrrole-3,5-diamine?
The canonical SMILES for 3-N-pentyl-2H-pyrrole-3,5-diamine is CCCCCNC1=CC(N)=NC1.
What is the InChIKey of 3-N-pentyl-2H-pyrrole-3,5-diamine?
The InChIKey is PDQNAOWZCMHSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-2-3-4-5-11-8-6-9(10)12-7-8/h6,11H,2-5,7H2,1H3,(H2,10,12).
What are the key properties of 3-N-pentyl-2H-pyrrole-3,5-diamine?
3-N-pentyl-2H-pyrrole-3,5-diamine has a molecular weight of 167.26 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-pentyl-2H-pyrrole-3,5-diamine is sourced from PubChem (CID 142800844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).