1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine

C12H28N4 — CID 111761953

IUPAC1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCCNC(C)(C)C)NCC(C)C
InChIInChI=1S/C12H28N4/c1-10(2)9-15-11(13-6)14-7-8-16-12(3,4)5/h10,16H,7-9H2,1-6H3,(H2,13,14,15)
InChIKeyFYVGCTUJOYGLMF-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.20
Rot. Bonds5

About 1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine

1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine (PubChem CID 111761953) has the molecular formula C12H28N4 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
PubChem CID111761953
Molecular FormulaC12H28N4
Molecular Weight228.38 g/mol
Exact Mass228.23
IUPAC Name1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCCNC(C)(C)C)NCC(C)C
InChIInChI=1S/C12H28N4/c1-10(2)9-15-11(13-6)14-7-8-16-12(3,4)5/h10,16H,7-9H2,1-6H3,(H2,13,14,15)
InChIKeyFYVGCTUJOYGLMF-UHFFFAOYSA-N
XLogP1.20
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.20
H-Bond Donors ≤ 53
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

2-methyl-1-(2-methylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111179193
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111180111
1-[2-(tert-butylamino)ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111759102
1-(3-methoxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 110975003
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111768551
1,2-dimethyl-3-(2-methylpropyl)guanidine
CID 130768145
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111711332
N,N-dimethyl-3-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111178184
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 111178214
1-[2-(tert-butylamino)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111759751
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
1-[4-(diethylamino)butyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178109

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine?
The IUPAC name of 1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine (CID 111761953) is 1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine is C/N=C(/NCCNC(C)(C)C)NCC(C)C.
What is the InChIKey of 1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine?
The InChIKey is FYVGCTUJOYGLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4/c1-10(2)9-15-11(13-6)14-7-8-16-12(3,4)5/h10,16H,7-9H2,1-6H3,(H2,13,14,15).
What are the key properties of 1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine?
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine has a molecular weight of 228.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 111761953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).