3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine

C13H31N5 — CID 104884485

IUPAC3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine
SMILESCCCC/N=C(\NN)N(CCN(C)C)CC(C)C
InChIInChI=1S/C13H31N5/c1-6-7-8-15-13(16-14)18(11-12(2)3)10-9-17(4)5/h12H,6-11,14H2,1-5H3,(H,15,16)
InChIKeyGMERLSJYKMMZQU-UHFFFAOYSA-N
MW257.43 g/mol
LogP1.13
Rot. Bonds8

About 3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine

3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine (PubChem CID 104884485) has the molecular formula C13H31N5 and a molecular weight of 257.43 g/mol. Its IUPAC name is 3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine
PubChem CID104884485
Molecular FormulaC13H31N5
Molecular Weight257.43 g/mol
Exact Mass257.26
IUPAC Name3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine
SMILESCCCC/N=C(\NN)N(CCN(C)C)CC(C)C
InChIInChI=1S/C13H31N5/c1-6-7-8-15-13(16-14)18(11-12(2)3)10-9-17(4)5/h12H,6-11,14H2,1-5H3,(H,15,16)
InChIKeyGMERLSJYKMMZQU-UHFFFAOYSA-N
XLogP1.13
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine (CID 104884485) is 3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine is CCCC/N=C(\NN)N(CCN(C)C)CC(C)C.
What is the InChIKey of 3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine?
The InChIKey is GMERLSJYKMMZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N5/c1-6-7-8-15-13(16-14)18(11-12(2)3)10-9-17(4)5/h12H,6-11,14H2,1-5H3,(H,15,16).
What are the key properties of 3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine?
3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine has a molecular weight of 257.43 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-butyl-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 104884485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).