hexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine

C12H27N3 — CID 67505507

IUPAChexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine
SMILESC1=CCNCCC1.NCCCCCCN
InChIInChI=1S/C6H16N2.C6H11N/c7-5-3-1-2-4-6-8;1-2-4-6-7-5-3-1/h1-8H2;1,3,7H,2,4-6H2
InChIKeyAKQFFDGMRHBADR-UHFFFAOYSA-N
MW213.37 g/mol
LogP1.39
Rot. Bonds5

About hexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine

hexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine (PubChem CID 67505507) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is hexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Namehexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine
PubChem CID67505507
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Namehexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine
SMILESC1=CCNCCC1.NCCCCCCN
InChIInChI=1S/C6H16N2.C6H11N/c7-5-3-1-2-4-6-8;1-2-4-6-7-5-3-1/h1-8H2;1,3,7H,2,4-6H2
InChIKeyAKQFFDGMRHBADR-UHFFFAOYSA-N
XLogP1.39
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of hexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine (CID 67505507) is hexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for hexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for hexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine is C1=CCNCCC1.NCCCCCCN.
What is the InChIKey of hexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is AKQFFDGMRHBADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2.C6H11N/c7-5-3-1-2-4-6-8;1-2-4-6-7-5-3-1/h1-8H2;1,3,7H,2,4-6H2.
What are the key properties of hexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine?
hexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 213.37 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 67505507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).