2-[5-(4-methylazepan-1-yl)pentyl]guanidine

C13H28N4 — CID 66579947

IUPAC2-[5-(4-methylazepan-1-yl)pentyl]guanidine
SMILESCC1CCCN(CCCCCN=C(N)N)CC1
InChIInChI=1S/C13H28N4/c1-12-6-5-10-17(11-7-12)9-4-2-3-8-16-13(14)15/h12H,2-11H2,1H3,(H4,14,15,16)
InChIKeyZHXFVMVDMGSPEW-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.55
Rot. Bonds6

About 2-[5-(4-methylazepan-1-yl)pentyl]guanidine

2-[5-(4-methylazepan-1-yl)pentyl]guanidine (PubChem CID 66579947) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-[5-(4-methylazepan-1-yl)pentyl]guanidine.

Molecular Properties

Compound Name2-[5-(4-methylazepan-1-yl)pentyl]guanidine
PubChem CID66579947
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name2-[5-(4-methylazepan-1-yl)pentyl]guanidine
SMILESCC1CCCN(CCCCCN=C(N)N)CC1
InChIInChI=1S/C13H28N4/c1-12-6-5-10-17(11-7-12)9-4-2-3-8-16-13(14)15/h12H,2-11H2,1H3,(H4,14,15,16)
InChIKeyZHXFVMVDMGSPEW-UHFFFAOYSA-N
XLogP1.55
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.55
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylazepan-1-yl)pentyl]guanidine?
The IUPAC name of 2-[5-(4-methylazepan-1-yl)pentyl]guanidine (CID 66579947) is 2-[5-(4-methylazepan-1-yl)pentyl]guanidine.
What is the SMILES notation for 2-[5-(4-methylazepan-1-yl)pentyl]guanidine?
The canonical SMILES for 2-[5-(4-methylazepan-1-yl)pentyl]guanidine is CC1CCCN(CCCCCN=C(N)N)CC1.
What is the InChIKey of 2-[5-(4-methylazepan-1-yl)pentyl]guanidine?
The InChIKey is ZHXFVMVDMGSPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4/c1-12-6-5-10-17(11-7-12)9-4-2-3-8-16-13(14)15/h12H,2-11H2,1H3,(H4,14,15,16).
What are the key properties of 2-[5-(4-methylazepan-1-yl)pentyl]guanidine?
2-[5-(4-methylazepan-1-yl)pentyl]guanidine has a molecular weight of 240.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylazepan-1-yl)pentyl]guanidine is sourced from PubChem (CID 66579947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).