1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine

C11H24N4 — CID 87780050

IUPAC1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine
SMILESC/N=C(/NCC=C(C)C)NCCCCN
InChIInChI=1S/C11H24N4/c1-10(2)6-9-15-11(13-3)14-8-5-4-7-12/h6H,4-5,7-9,12H2,1-3H3,(H2,13,14,15)
InChIKeyUHMWUBWCYMUUOL-UHFFFAOYSA-N
MW212.34 g/mol
LogP0.86
Rot. Bonds6

About 1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine

1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine (PubChem CID 87780050) has the molecular formula C11H24N4 and a molecular weight of 212.34 g/mol. Its IUPAC name is 1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine.

Molecular Properties

Compound Name1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine
PubChem CID87780050
Molecular FormulaC11H24N4
Molecular Weight212.34 g/mol
Exact Mass212.20
IUPAC Name1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine
SMILESC/N=C(/NCC=C(C)C)NCCCCN
InChIInChI=1S/C11H24N4/c1-10(2)6-9-15-11(13-3)14-8-5-4-7-12/h6H,4-5,7-9,12H2,1-3H3,(H2,13,14,15)
InChIKeyUHMWUBWCYMUUOL-UHFFFAOYSA-N
XLogP0.86
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 50.86
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine?
The IUPAC name of 1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine (CID 87780050) is 1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine.
What is the SMILES notation for 1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine?
The canonical SMILES for 1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine is C/N=C(/NCC=C(C)C)NCCCCN.
What is the InChIKey of 1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine?
The InChIKey is UHMWUBWCYMUUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4/c1-10(2)6-9-15-11(13-3)14-8-5-4-7-12/h6H,4-5,7-9,12H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine?
1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine has a molecular weight of 212.34 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine is sourced from PubChem (CID 87780050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).