3H-azepine-2,4-diamine

C6H9N3 — CID 154161880

IUPAC3H-azepine-2,4-diamine
SMILESNC1=CC=CN=C(N)C1
InChIInChI=1S/C6H9N3/c7-5-2-1-3-9-6(8)4-5/h1-3H,4,7H2,(H2,8,9)
InChIKeyNZVMMYXAMNUWBZ-UHFFFAOYSA-N
MW123.16 g/mol
LogP0.10
Rot. Bonds

About 3H-azepine-2,4-diamine

3H-azepine-2,4-diamine (PubChem CID 154161880) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 3H-azepine-2,4-diamine.

Molecular Properties

Compound Name3H-azepine-2,4-diamine
PubChem CID154161880
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name3H-azepine-2,4-diamine
SMILESNC1=CC=CN=C(N)C1
InChIInChI=1S/C6H9N3/c7-5-2-1-3-9-6(8)4-5/h1-3H,4,7H2,(H2,8,9)
InChIKeyNZVMMYXAMNUWBZ-UHFFFAOYSA-N
XLogP0.10
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3H-azepine-2,4-diamine?
The IUPAC name of 3H-azepine-2,4-diamine (CID 154161880) is 3H-azepine-2,4-diamine.
What is the SMILES notation for 3H-azepine-2,4-diamine?
The canonical SMILES for 3H-azepine-2,4-diamine is NC1=CC=CN=C(N)C1.
What is the InChIKey of 3H-azepine-2,4-diamine?
The InChIKey is NZVMMYXAMNUWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c7-5-2-1-3-9-6(8)4-5/h1-3H,4,7H2,(H2,8,9).
What are the key properties of 3H-azepine-2,4-diamine?
3H-azepine-2,4-diamine has a molecular weight of 123.16 g/mol, XLogP of 0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-azepine-2,4-diamine is sourced from PubChem (CID 154161880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).