1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine

C13H30N4 — CID 111096392

IUPAC1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine
SMILESCCN(CCN/C(N)=N/CCC(C)C)C(C)C
InChIInChI=1S/C13H30N4/c1-6-17(12(4)5)10-9-16-13(14)15-8-7-11(2)3/h11-12H,6-10H2,1-5H3,(H3,14,15,16)
InChIKeyLRFCDTHRMBGXOX-UHFFFAOYSA-N
MW242.41 g/mol
LogP1.67
Rot. Bonds8

About 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine

1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine (PubChem CID 111096392) has the molecular formula C13H30N4 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine
PubChem CID111096392
Molecular FormulaC13H30N4
Molecular Weight242.41 g/mol
Exact Mass242.25
IUPAC Name1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine
SMILESCCN(CCN/C(N)=N/CCC(C)C)C(C)C
InChIInChI=1S/C13H30N4/c1-6-17(12(4)5)10-9-16-13(14)15-8-7-11(2)3/h11-12H,6-10H2,1-5H3,(H3,14,15,16)
InChIKeyLRFCDTHRMBGXOX-UHFFFAOYSA-N
XLogP1.67
TPSA53.65 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 ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978702
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine
CID 111752434
1-[2-[cyclohexyl(methyl)amino]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111057263
tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109377969
2-[3-(dipropylamino)propyl]-1-(3-methylbutyl)guanidine
CID 111077417
2-[7-(dimethylamino)heptyl]-1-(3-methylbutyl)guanidine
CID 111084873
2-(3-methylbutyl)-1-(2-pyrazol-1-ylethyl)guanidine
CID 111074805
2-[2-(diethylamino)propyl]-1-propylguanidine
CID 111055329
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
3-[[N'-(3-methylbutyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111043459
2-butyl-1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine
CID 111150470
2-butyl-1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111150469

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine?
The IUPAC name of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine (CID 111096392) is 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine is CCN(CCN/C(N)=N/CCC(C)C)C(C)C.
What is the InChIKey of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine?
The InChIKey is LRFCDTHRMBGXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4/c1-6-17(12(4)5)10-9-16-13(14)15-8-7-11(2)3/h11-12H,6-10H2,1-5H3,(H3,14,15,16).
What are the key properties of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine?
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine has a molecular weight of 242.41 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine is sourced from PubChem (CID 111096392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).