6-ethynyliminohex-4-en-1-amine

C8H12N2 — CID 123395216

IUPAC6-ethynyliminohex-4-en-1-amine
SMILESC#C/N=C/C=CCCCN
InChIInChI=1S/C8H12N2/c1-2-10-8-6-4-3-5-7-9/h1,4,6,8H,3,5,7,9H2/b6-4?,10-8+
InChIKeyCFQKNRVRXHCDJD-DBUDTKCLSA-N
MW136.20 g/mol
LogP0.94
Rot. Bonds4

About 6-ethynyliminohex-4-en-1-amine

6-ethynyliminohex-4-en-1-amine (PubChem CID 123395216) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 6-ethynyliminohex-4-en-1-amine.

Molecular Properties

Compound Name6-ethynyliminohex-4-en-1-amine
PubChem CID123395216
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name6-ethynyliminohex-4-en-1-amine
SMILESC#C/N=C/C=CCCCN
InChIInChI=1S/C8H12N2/c1-2-10-8-6-4-3-5-7-9/h1,4,6,8H,3,5,7,9H2/b6-4?,10-8+
InChIKeyCFQKNRVRXHCDJD-DBUDTKCLSA-N
XLogP0.94
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyliminohex-4-en-1-amine?
The IUPAC name of 6-ethynyliminohex-4-en-1-amine (CID 123395216) is 6-ethynyliminohex-4-en-1-amine.
What is the SMILES notation for 6-ethynyliminohex-4-en-1-amine?
The canonical SMILES for 6-ethynyliminohex-4-en-1-amine is C#C/N=C/C=CCCCN.
What is the InChIKey of 6-ethynyliminohex-4-en-1-amine?
The InChIKey is CFQKNRVRXHCDJD-DBUDTKCLSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-10-8-6-4-3-5-7-9/h1,4,6,8H,3,5,7,9H2/b6-4?,10-8+.
What are the key properties of 6-ethynyliminohex-4-en-1-amine?
6-ethynyliminohex-4-en-1-amine has a molecular weight of 136.20 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyliminohex-4-en-1-amine is sourced from PubChem (CID 123395216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).