2-pentyl-1H-1,3-diazepine

C10H16N2 — CID 67931914

IUPAC2-pentyl-1H-1,3-diazepine
SMILESCCCCCC1=NC=CC=CN1
InChIInChI=1S/C10H16N2/c1-2-3-4-7-10-11-8-5-6-9-12-10/h5-6,8-9H,2-4,7H2,1H3,(H,11,12)
InChIKeyWTHZFCVQQNUQSC-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.60
Rot. Bonds4

About 2-pentyl-1H-1,3-diazepine

2-pentyl-1H-1,3-diazepine (PubChem CID 67931914) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 2-pentyl-1H-1,3-diazepine.

Molecular Properties

Compound Name2-pentyl-1H-1,3-diazepine
PubChem CID67931914
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name2-pentyl-1H-1,3-diazepine
SMILESCCCCCC1=NC=CC=CN1
InChIInChI=1S/C10H16N2/c1-2-3-4-7-10-11-8-5-6-9-12-10/h5-6,8-9H,2-4,7H2,1H3,(H,11,12)
InChIKeyWTHZFCVQQNUQSC-UHFFFAOYSA-N
XLogP2.60
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-pentyl-1H-1,3-diazepine?
The IUPAC name of 2-pentyl-1H-1,3-diazepine (CID 67931914) is 2-pentyl-1H-1,3-diazepine.
What is the SMILES notation for 2-pentyl-1H-1,3-diazepine?
The canonical SMILES for 2-pentyl-1H-1,3-diazepine is CCCCCC1=NC=CC=CN1.
What is the InChIKey of 2-pentyl-1H-1,3-diazepine?
The InChIKey is WTHZFCVQQNUQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2/c1-2-3-4-7-10-11-8-5-6-9-12-10/h5-6,8-9H,2-4,7H2,1H3,(H,11,12).
What are the key properties of 2-pentyl-1H-1,3-diazepine?
2-pentyl-1H-1,3-diazepine has a molecular weight of 164.25 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1H-1,3-diazepine is sourced from PubChem (CID 67931914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).