1-N-pent-4-ynylcyclohexane-1,3-diamine

C11H20N2 — CID 106220280

IUPAC1-N-pent-4-ynylcyclohexane-1,3-diamine
SMILESC#CCCCNC1CCCC(N)C1
InChIInChI=1S/C11H20N2/c1-2-3-4-8-13-11-7-5-6-10(12)9-11/h1,10-11,13H,3-9,12H2
InChIKeyXZVYIOBGDVQXFJ-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.26
Rot. Bonds4

About 1-N-pent-4-ynylcyclohexane-1,3-diamine

1-N-pent-4-ynylcyclohexane-1,3-diamine (PubChem CID 106220280) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-N-pent-4-ynylcyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-pent-4-ynylcyclohexane-1,3-diamine
PubChem CID106220280
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name1-N-pent-4-ynylcyclohexane-1,3-diamine
SMILESC#CCCCNC1CCCC(N)C1
InChIInChI=1S/C11H20N2/c1-2-3-4-8-13-11-7-5-6-10(12)9-11/h1,10-11,13H,3-9,12H2
InChIKeyXZVYIOBGDVQXFJ-UHFFFAOYSA-N
XLogP1.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-pent-4-ynylcyclohexane-1,3-diamine?
The IUPAC name of 1-N-pent-4-ynylcyclohexane-1,3-diamine (CID 106220280) is 1-N-pent-4-ynylcyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-pent-4-ynylcyclohexane-1,3-diamine?
The canonical SMILES for 1-N-pent-4-ynylcyclohexane-1,3-diamine is C#CCCCNC1CCCC(N)C1.
What is the InChIKey of 1-N-pent-4-ynylcyclohexane-1,3-diamine?
The InChIKey is XZVYIOBGDVQXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-2-3-4-8-13-11-7-5-6-10(12)9-11/h1,10-11,13H,3-9,12H2.
What are the key properties of 1-N-pent-4-ynylcyclohexane-1,3-diamine?
1-N-pent-4-ynylcyclohexane-1,3-diamine has a molecular weight of 180.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-pent-4-ynylcyclohexane-1,3-diamine is sourced from PubChem (CID 106220280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).