1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine

C12H26N4 — CID 87780048

IUPAC1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine
SMILESC/N=C(/NCC=C(C)C)NCCCCCN
InChIInChI=1S/C12H26N4/c1-11(2)7-10-16-12(14-3)15-9-6-4-5-8-13/h7H,4-6,8-10,13H2,1-3H3,(H2,14,15,16)
InChIKeyZPTVCSPKYJRQKW-UHFFFAOYSA-N
MW226.37 g/mol
LogP1.25
Rot. Bonds7

About 1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine

1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine (PubChem CID 87780048) has the molecular formula C12H26N4 and a molecular weight of 226.37 g/mol. Its IUPAC name is 1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine.

Molecular Properties

Compound Name1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine
PubChem CID87780048
Molecular FormulaC12H26N4
Molecular Weight226.37 g/mol
Exact Mass226.22
IUPAC Name1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine
SMILESC/N=C(/NCC=C(C)C)NCCCCCN
InChIInChI=1S/C12H26N4/c1-11(2)7-10-16-12(14-3)15-9-6-4-5-8-13/h7H,4-6,8-10,13H2,1-3H3,(H2,14,15,16)
InChIKeyZPTVCSPKYJRQKW-UHFFFAOYSA-N
XLogP1.25
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 51.25
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-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine?
The IUPAC name of 1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine (CID 87780048) is 1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine.
What is the SMILES notation for 1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine?
The canonical SMILES for 1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine is C/N=C(/NCC=C(C)C)NCCCCCN.
What is the InChIKey of 1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine?
The InChIKey is ZPTVCSPKYJRQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4/c1-11(2)7-10-16-12(14-3)15-9-6-4-5-8-13/h7H,4-6,8-10,13H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine?
1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine has a molecular weight of 226.37 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-aminopentyl)-2-methyl-3-(3-methylbut-2-enyl)guanidine is sourced from PubChem (CID 87780048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).