3,6-dihydro-2H-azepin-7-amine

C6H10N2 — CID 137428712

IUPAC3,6-dihydro-2H-azepin-7-amine
SMILESNC1=NCCC=CC1
InChIInChI=1S/C6H10N2/c7-6-4-2-1-3-5-8-6/h1-2H,3-5H2,(H2,7,8)
InChIKeyDFZDAVQLJFDKCR-UHFFFAOYSA-N
MW110.16 g/mol
LogP0.69
Rot. Bonds

About 3,6-dihydro-2H-azepin-7-amine

3,6-dihydro-2H-azepin-7-amine (PubChem CID 137428712) has the molecular formula C6H10N2 and a molecular weight of 110.16 g/mol. Its IUPAC name is 3,6-dihydro-2H-azepin-7-amine.

Molecular Properties

Compound Name3,6-dihydro-2H-azepin-7-amine
PubChem CID137428712
Molecular FormulaC6H10N2
Molecular Weight110.16 g/mol
Exact Mass110.08
IUPAC Name3,6-dihydro-2H-azepin-7-amine
SMILESNC1=NCCC=CC1
InChIInChI=1S/C6H10N2/c7-6-4-2-1-3-5-8-6/h1-2H,3-5H2,(H2,7,8)
InChIKeyDFZDAVQLJFDKCR-UHFFFAOYSA-N
XLogP0.69
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydro-2H-azepin-7-amine?
The IUPAC name of 3,6-dihydro-2H-azepin-7-amine (CID 137428712) is 3,6-dihydro-2H-azepin-7-amine.
What is the SMILES notation for 3,6-dihydro-2H-azepin-7-amine?
The canonical SMILES for 3,6-dihydro-2H-azepin-7-amine is NC1=NCCC=CC1.
What is the InChIKey of 3,6-dihydro-2H-azepin-7-amine?
The InChIKey is DFZDAVQLJFDKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2/c7-6-4-2-1-3-5-8-6/h1-2H,3-5H2,(H2,7,8).
What are the key properties of 3,6-dihydro-2H-azepin-7-amine?
3,6-dihydro-2H-azepin-7-amine has a molecular weight of 110.16 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydro-2H-azepin-7-amine is sourced from PubChem (CID 137428712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).