1-ethyl-2-hex-5-ynylguanidine

C9H17N3 — CID 103757239

IUPAC1-ethyl-2-hex-5-ynylguanidine
SMILESC#CCCCC/N=C(\N)NCC
InChIInChI=1S/C9H17N3/c1-3-5-6-7-8-12-9(10)11-4-2/h1H,4-8H2,2H3,(H3,10,11,12)
InChIKeyAQAVDZVCTVUCRC-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.71
Rot. Bonds5

About 1-ethyl-2-hex-5-ynylguanidine

1-ethyl-2-hex-5-ynylguanidine (PubChem CID 103757239) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-ethyl-2-hex-5-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-hex-5-ynylguanidine
PubChem CID103757239
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-ethyl-2-hex-5-ynylguanidine
SMILESC#CCCCC/N=C(\N)NCC
InChIInChI=1S/C9H17N3/c1-3-5-6-7-8-12-9(10)11-4-2/h1H,4-8H2,2H3,(H3,10,11,12)
InChIKeyAQAVDZVCTVUCRC-UHFFFAOYSA-N
XLogP0.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-hex-5-ynylguanidine
CID 106213940
1-ethyl-2-nonylguanidine
CID 111034740
4-[[amino(ethylamino)methylidene]amino]butanamide
CID 62363745
1-ethyl-2-(7-methyloctyl)guanidine;hydroiodide
CID 111025048
1-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 62991555
2-pent-4-ynylguanidine
CID 103696922
1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine
CID 176517604
1-hex-5-ynyl-2-methylguanidine
CID 103756733
3-[[amino(ethylamino)methylidene]amino]propanamide
CID 62361753
2-(aminomethyl)-1-ethylguanidine
CID 123525556
(2R)-2-amino-5-[[amino(ethylamino)methylidene]amino]pentanoic acid
CID 10798159
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 62363760

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-hex-5-ynylguanidine?
The IUPAC name of 1-ethyl-2-hex-5-ynylguanidine (CID 103757239) is 1-ethyl-2-hex-5-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-hex-5-ynylguanidine?
The canonical SMILES for 1-ethyl-2-hex-5-ynylguanidine is C#CCCCC/N=C(\N)NCC.
What is the InChIKey of 1-ethyl-2-hex-5-ynylguanidine?
The InChIKey is AQAVDZVCTVUCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-3-5-6-7-8-12-9(10)11-4-2/h1H,4-8H2,2H3,(H3,10,11,12).
What are the key properties of 1-ethyl-2-hex-5-ynylguanidine?
1-ethyl-2-hex-5-ynylguanidine has a molecular weight of 167.26 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-hex-5-ynylguanidine is sourced from PubChem (CID 103757239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).