hexane-1,5-diamine

C6H16N2 — CID 11007871

IUPAChexane-1,5-diamine
SMILESCC(N)CCCCN
InChIInChI=1S/C6H16N2/c1-6(8)4-2-3-5-7/h6H,2-5,7-8H2,1H3
InChIKeyXTBMQKZEIICCCS-UHFFFAOYSA-N
MW116.21 g/mol
LogP0.46
Rot. Bonds4

About hexane-1,5-diamine

hexane-1,5-diamine (PubChem CID 11007871) has the molecular formula C6H16N2 and a molecular weight of 116.21 g/mol. Its IUPAC name is hexane-1,5-diamine.

Molecular Properties

Compound Namehexane-1,5-diamine
PubChem CID11007871
Molecular FormulaC6H16N2
Molecular Weight116.21 g/mol
Exact Mass116.13
IUPAC Namehexane-1,5-diamine
SMILESCC(N)CCCCN
InChIInChI=1S/C6H16N2/c1-6(8)4-2-3-5-7/h6H,2-5,7-8H2,1H3
InChIKeyXTBMQKZEIICCCS-UHFFFAOYSA-N
XLogP0.46
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.21
LogP ≤ 50.46
H-Bond Donors ≤ 52
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 hexane-1,5-diamine?
The IUPAC name of hexane-1,5-diamine (CID 11007871) is hexane-1,5-diamine.
What is the SMILES notation for hexane-1,5-diamine?
The canonical SMILES for hexane-1,5-diamine is CC(N)CCCCN.
What is the InChIKey of hexane-1,5-diamine?
The InChIKey is XTBMQKZEIICCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2/c1-6(8)4-2-3-5-7/h6H,2-5,7-8H2,1H3.
What are the key properties of hexane-1,5-diamine?
hexane-1,5-diamine has a molecular weight of 116.21 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,5-diamine is sourced from PubChem (CID 11007871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).