1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine

C13H30N4 — CID 111152364

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCN(C)C(C)CC
InChIInChI=1S/C13H30N4/c1-6-8-9-15-13(14-4)16-10-11-17(5)12(3)7-2/h12H,6-11H2,1-5H3,(H2,14,15,16)
InChIKeyNFJDXPVVYSQTMO-UHFFFAOYSA-N
MW242.41 g/mol
LogP1.68
Rot. Bonds8

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine (PubChem CID 111152364) has the molecular formula C13H30N4 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine
PubChem CID111152364
Molecular FormulaC13H30N4
Molecular Weight242.41 g/mol
Exact Mass242.25
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCN(C)C(C)CC
InChIInChI=1S/C13H30N4/c1-6-8-9-15-13(14-4)16-10-11-17(5)12(3)7-2/h12H,6-11H2,1-5H3,(H2,14,15,16)
InChIKeyNFJDXPVVYSQTMO-UHFFFAOYSA-N
XLogP1.68
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 51.68
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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Related Compounds

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401861
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199961
1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine
CID 111781324
1-butyl-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine
CID 111151966
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611752
1-butyl-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692306
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611751
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256923
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237485
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245217
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide
CID 111227154
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360247

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine (CID 111152364) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine is CCCCN/C(=N\C)NCCN(C)C(C)CC.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine?
The InChIKey is NFJDXPVVYSQTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4/c1-6-8-9-15-13(14-4)16-10-11-17(5)12(3)7-2/h12H,6-11H2,1-5H3,(H2,14,15,16).
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine?
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine has a molecular weight of 242.41 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine is sourced from PubChem (CID 111152364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).