2-(4-aminobutyl)guanidine;hydrochloride

C5H15ClN4 — CID 20526980

IUPAC2-(4-aminobutyl)guanidine;hydrochloride
SMILESCl.NCCCCN=C(N)N
InChIInChI=1S/C5H14N4.ClH/c6-3-1-2-4-9-5(7)8;/h1-4,6H2,(H4,7,8,9);1H
InChIKeyKETPHVGICLLJJT-UHFFFAOYSA-N
MW166.66 g/mol
LogP-0.58
Rot. Bonds4

About 2-(4-aminobutyl)guanidine;hydrochloride

2-(4-aminobutyl)guanidine;hydrochloride (PubChem CID 20526980) has the molecular formula C5H15ClN4 and a molecular weight of 166.66 g/mol. Its IUPAC name is 2-(4-aminobutyl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(4-aminobutyl)guanidine;hydrochloride
PubChem CID20526980
Molecular FormulaC5H15ClN4
Molecular Weight166.66 g/mol
Exact Mass166.10
IUPAC Name2-(4-aminobutyl)guanidine;hydrochloride
SMILESCl.NCCCCN=C(N)N
InChIInChI=1S/C5H14N4.ClH/c6-3-1-2-4-9-5(7)8;/h1-4,6H2,(H4,7,8,9);1H
InChIKeyKETPHVGICLLJJT-UHFFFAOYSA-N
XLogP-0.58
TPSA90.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.66
LogP ≤ 5-0.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)guanidine;hydrochloride?
The IUPAC name of 2-(4-aminobutyl)guanidine;hydrochloride (CID 20526980) is 2-(4-aminobutyl)guanidine;hydrochloride.
What is the SMILES notation for 2-(4-aminobutyl)guanidine;hydrochloride?
The canonical SMILES for 2-(4-aminobutyl)guanidine;hydrochloride is Cl.NCCCCN=C(N)N.
What is the InChIKey of 2-(4-aminobutyl)guanidine;hydrochloride?
The InChIKey is KETPHVGICLLJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N4.ClH/c6-3-1-2-4-9-5(7)8;/h1-4,6H2,(H4,7,8,9);1H.
What are the key properties of 2-(4-aminobutyl)guanidine;hydrochloride?
2-(4-aminobutyl)guanidine;hydrochloride has a molecular weight of 166.66 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)guanidine;hydrochloride is sourced from PubChem (CID 20526980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).