1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine

C13H28N4 — CID 111060027

IUPAC1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCCN(CC)CC
InChIInChI=1S/C13H28N4/c1-5-17(6-2)10-8-7-9-15-13(14)16-11-12(3)4/h3,5-11H2,1-2,4H3,(H3,14,15,16)
InChIKeyBDICLIOREQEMBM-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.59
Rot. Bonds9

About 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine

1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111060027) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111060027
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCCN(CC)CC
InChIInChI=1S/C13H28N4/c1-5-17(6-2)10-8-7-9-15-13(14)16-11-12(3)4/h3,5-11H2,1-2,4H3,(H3,14,15,16)
InChIKeyBDICLIOREQEMBM-UHFFFAOYSA-N
XLogP1.59
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(6-Aminohexyl)-3-(3-methylbut-2-enyl)guanidine
CID 9949085
1-(5-Aminopentyl)-3-(3-methylbut-2-enyl)guanidine
CID 9990774
Guanidine, N-(4-aminobutyl)-N'-(3-methyl-2-buten-1-yl)-
CID 10081459
Pterogynidine
CID 10035557
1-(4-Carbamimidamidobutyl)-3-(3-methylbut-2-en-1-yl)guanidine
CID 44221328
1-[3-[(3-Aminopropyl)amino]propyl]-3-(3-methylbut-2-en-1-yl)guanidine
CID 44222464
N,N'''-butane-1,4-diylbis[3-(3-methylbut-2-en-1-yl)guanidine]
CID 45266946
N-(4-Aminobutyl)-N-(3-methyl-2-buten-1-yl)guanidine
CID 117689
N-prenylagmatine
CID 25203666
2-[4-(3-Methylbut-2-enylamino)butyl]guanidine
CID 12442927
1-(4-Carbamimidamidobutyl)-2-(3-methylbut-2-enyl)guanidine
CID 176524139
N,N'-diisopentenylguanidine
CID 91369226

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine (CID 111060027) is 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCCCN(CC)CC.
What is the InChIKey of 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is BDICLIOREQEMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4/c1-5-17(6-2)10-8-7-9-15-13(14)16-11-12(3)4/h3,5-11H2,1-2,4H3,(H3,14,15,16).
What are the key properties of 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine?
1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 240.39 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111060027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).