2-iminocyclohexane-1,3-diamine

C6H13N3 — CID 57224131

IUPAC2-iminocyclohexane-1,3-diamine
SMILES[H]N=C1C(N)CCCC1N
InChIInChI=1S/C6H13N3/c7-4-2-1-3-5(8)6(4)9/h4-5,9H,1-3,7-8H2
InChIKeySFNSSERRAROWFO-UHFFFAOYSA-N
MW127.19 g/mol
LogP-0.16
Rot. Bonds

About 2-iminocyclohexane-1,3-diamine

2-iminocyclohexane-1,3-diamine (PubChem CID 57224131) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-iminocyclohexane-1,3-diamine.

Molecular Properties

Compound Name2-iminocyclohexane-1,3-diamine
PubChem CID57224131
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name2-iminocyclohexane-1,3-diamine
SMILES[H]N=C1C(N)CCCC1N
InChIInChI=1S/C6H13N3/c7-4-2-1-3-5(8)6(4)9/h4-5,9H,1-3,7-8H2
InChIKeySFNSSERRAROWFO-UHFFFAOYSA-N
XLogP-0.16
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iminocyclohexane-1,3-diamine?
The IUPAC name of 2-iminocyclohexane-1,3-diamine (CID 57224131) is 2-iminocyclohexane-1,3-diamine.
What is the SMILES notation for 2-iminocyclohexane-1,3-diamine?
The canonical SMILES for 2-iminocyclohexane-1,3-diamine is [H]N=C1C(N)CCCC1N.
What is the InChIKey of 2-iminocyclohexane-1,3-diamine?
The InChIKey is SFNSSERRAROWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3/c7-4-2-1-3-5(8)6(4)9/h4-5,9H,1-3,7-8H2.
What are the key properties of 2-iminocyclohexane-1,3-diamine?
2-iminocyclohexane-1,3-diamine has a molecular weight of 127.19 g/mol, XLogP of -0.16, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminocyclohexane-1,3-diamine is sourced from PubChem (CID 57224131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).