1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine

C13H27N3 — CID 111986491

IUPAC1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CCN/C(=N\C)NCC(CC)CC
InChIInChI=1S/C13H27N3/c1-5-8-9-10-15-13(14-4)16-11-12(6-2)7-3/h5,8,12H,6-7,9-11H2,1-4H3,(H2,14,15,16)/b8-5+
InChIKeyAQLPJDOCRTXONN-VMPITWQZSA-N
MW225.38 g/mol
LogP2.55
Rot. Bonds7

About 1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine

1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine (PubChem CID 111986491) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine
PubChem CID111986491
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CCN/C(=N\C)NCC(CC)CC
InChIInChI=1S/C13H27N3/c1-5-8-9-10-15-13(14-4)16-11-12(6-2)7-3/h5,8,12H,6-7,9-11H2,1-4H3,(H2,14,15,16)/b8-5+
InChIKeyAQLPJDOCRTXONN-VMPITWQZSA-N
XLogP2.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-Aminopentyl)-3-(4-methylpent-3-en-1-yl)guanidine
CID 129661483
N'-methyl-N-(2,4,7-trimethyloct-5-enyl)methanimidamide
CID 123570444
1,2-dimethyl-3-[(Z)-undec-5-enyl]guanidine
CID 141676982
N'-methyl-N-[(E)-2-propan-2-ylpent-3-enyl]methanimidamide
CID 166907437
1-(Diaminomethylidene)-3-[2-(2-methylcyclohexa-2,4-dien-1-yl)ethyl]guanidine
CID 176523951
2-cyclohex-3-en-1-yl-4-N,4-N-dimethyl-1,2-dihydro-1,3,5-triazine-4,6-diamine
CID 176537741
1-Cyclohex-3-en-1-yl-2-(2-methylpropyl)guanidine
CID 65679564
2-Butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine
CID 99714111
1-(Cyclobutylmethyl)-3-cyclopent-3-en-1-yl-2-methylguanidine
CID 99850633
1-Cyclopent-3-en-1-yl-3-ethyl-2-(2-methylpropyl)guanidine
CID 99850634
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109470477
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine
CID 109470478

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine?
The IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine (CID 111986491) is 1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine?
The canonical SMILES for 1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine is C/C=C/CCN/C(=N\C)NCC(CC)CC.
What is the InChIKey of 1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine?
The InChIKey is AQLPJDOCRTXONN-VMPITWQZSA-N. The full InChI is InChI=1S/C13H27N3/c1-5-8-9-10-15-13(14-4)16-11-12(6-2)7-3/h5,8,12H,6-7,9-11H2,1-4H3,(H2,14,15,16)/b8-5+.
What are the key properties of 1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine?
1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine has a molecular weight of 225.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine is sourced from PubChem (CID 111986491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).