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

C10H22N4 — CID 10081459

IUPAC1-(4-aminobutyl)-2-(3-methylbut-2-enyl)guanidine
SMILESCC(C)=CC/N=C(\N)NCCCCN
InChIInChI=1S/C10H22N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13,14)
InChIKeyVACJHYSOFQSYAC-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.60
Rot. Bonds6

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

1-(4-aminobutyl)-2-(3-methylbut-2-enyl)guanidine (PubChem CID 10081459) has the molecular formula C10H22N4 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(4-aminobutyl)-2-(3-methylbut-2-enyl)guanidine.

Molecular Properties

Compound Name1-(4-aminobutyl)-2-(3-methylbut-2-enyl)guanidine
PubChem CID10081459
Molecular FormulaC10H22N4
Molecular Weight198.31 g/mol
Exact Mass198.18
IUPAC Name1-(4-aminobutyl)-2-(3-methylbut-2-enyl)guanidine
SMILESCC(C)=CC/N=C(\N)NCCCCN
InChIInChI=1S/C10H22N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13,14)
InChIKeyVACJHYSOFQSYAC-UHFFFAOYSA-N
XLogP0.60
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.60
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-(3-methylbut-2-enyl)guanidine?
The IUPAC name of 1-(4-aminobutyl)-2-(3-methylbut-2-enyl)guanidine (CID 10081459) is 1-(4-aminobutyl)-2-(3-methylbut-2-enyl)guanidine.
What is the SMILES notation for 1-(4-aminobutyl)-2-(3-methylbut-2-enyl)guanidine?
The canonical SMILES for 1-(4-aminobutyl)-2-(3-methylbut-2-enyl)guanidine is CC(C)=CC/N=C(\N)NCCCCN.
What is the InChIKey of 1-(4-aminobutyl)-2-(3-methylbut-2-enyl)guanidine?
The InChIKey is VACJHYSOFQSYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13,14).
What are the key properties of 1-(4-aminobutyl)-2-(3-methylbut-2-enyl)guanidine?
1-(4-aminobutyl)-2-(3-methylbut-2-enyl)guanidine has a molecular weight of 198.31 g/mol, XLogP of 0.60, 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-(3-methylbut-2-enyl)guanidine is sourced from PubChem (CID 10081459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).