1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine

C11H27N5 — CID 104885244

IUPAC1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine
SMILESCCCC/N=C(\NN)NC(C)CCN(C)C
InChIInChI=1S/C11H27N5/c1-5-6-8-13-11(15-12)14-10(2)7-9-16(3)4/h10H,5-9,12H2,1-4H3,(H2,13,14,15)
InChIKeyPVTLUFIPXSJVNJ-UHFFFAOYSA-N
MW229.37 g/mol
LogP0.54
Rot. Bonds7

About 1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine

1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine (PubChem CID 104885244) has the molecular formula C11H27N5 and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine.

Molecular Properties

Compound Name1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine
PubChem CID104885244
Molecular FormulaC11H27N5
Molecular Weight229.37 g/mol
Exact Mass229.23
IUPAC Name1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine
SMILESCCCC/N=C(\NN)NC(C)CCN(C)C
InChIInChI=1S/C11H27N5/c1-5-6-8-13-11(15-12)14-10(2)7-9-16(3)4/h10H,5-9,12H2,1-4H3,(H2,13,14,15)
InChIKeyPVTLUFIPXSJVNJ-UHFFFAOYSA-N
XLogP0.54
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 50.54
H-Bond Donors ≤ 53
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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Related Compounds

1-(Dimethylamino)-2,3-di(propan-2-yl)guanidine
CID 102263494
1-Amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine
CID 104888055
1-Amino-2-propyl-3-(4,4,4-trifluorobutan-2-yl)guanidine
CID 105937746
1-Amino-2-butyl-3-(4,4,4-trifluorobutan-2-yl)guanidine
CID 105937764
1-Amino-2,3-di(propan-2-yl)guanidine
CID 12159619
[4-[(N-amino-N'-methylcarbamimidoyl)amino]cyclohexyl]-trimethylazanium chloride
CID 17968546
[4-[(N-amino-N'-methylcarbamimidoyl)amino]cyclohexyl]-trimethylazanium
CID 17968547
1-Amino-3-[4-(dimethylamino)cyclohexyl]-2-methylguanidine
CID 17968570
1-Amino-2-ethyl-3-propan-2-ylguanidine
CID 19743615
1-Amino-2,3-di(propan-2-yl)guanidine;hydroiodide
CID 23471408
1-Amino-3-cyclopropyl-2-methylguanidine
CID 57837957
1-Butyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazine
CID 68251508

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine?
The IUPAC name of 1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine (CID 104885244) is 1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine.
What is the SMILES notation for 1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine?
The canonical SMILES for 1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine is CCCC/N=C(\NN)NC(C)CCN(C)C.
What is the InChIKey of 1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine?
The InChIKey is PVTLUFIPXSJVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27N5/c1-5-6-8-13-11(15-12)14-10(2)7-9-16(3)4/h10H,5-9,12H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine?
1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine has a molecular weight of 229.37 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine is sourced from PubChem (CID 104885244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).