2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine

C12H27N3 — CID 62378563

IUPAC2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine
SMILESCCC/N=C(\N)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H27N3/c1-7-8-14-10(13)15-12(5,6)9-11(2,3)4/h7-9H2,1-6H3,(H3,13,14,15)
InChIKeyIMGNSCOQLQXUBF-UHFFFAOYSA-N
MW213.37 g/mol
LogP2.52
Rot. Bonds4

About 2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine

2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine (PubChem CID 62378563) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine.

Molecular Properties

Compound Name2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine
PubChem CID62378563
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine
SMILESCCC/N=C(\N)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H27N3/c1-7-8-14-10(13)15-12(5,6)9-11(2,3)4/h7-9H2,1-6H3,(H3,13,14,15)
InChIKeyIMGNSCOQLQXUBF-UHFFFAOYSA-N
XLogP2.52
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-propylguanidine
CID 106190240
1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine
CID 62519833
1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine
CID 129026582
ethane;1-hydroxy-2-propylguanidine
CID 162518458
1-amino-2-propylguanidine;hydrochloride
CID 173441996
N'-(2,4,4-trimethylpentan-2-yl)oxamide
CID 22558493
ethene;methane;2-propyl-1-(N'-propylcarbamimidoyl)guanidine;vanadium
CID 158727971
3-[(N'-ethylcarbamimidoyl)amino]-3-methylbutanamide
CID 106096960
1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine
CID 134103287
1-but-3-yn-2-yl-2-propylguanidine
CID 114393547
1-amino-3-tert-butyl-2-propylguanidine
CID 104882795
1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 17276889

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine?
The IUPAC name of 2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine (CID 62378563) is 2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine.
What is the SMILES notation for 2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine?
The canonical SMILES for 2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine is CCC/N=C(\N)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine?
The InChIKey is IMGNSCOQLQXUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-7-8-14-10(13)15-12(5,6)9-11(2,3)4/h7-9H2,1-6H3,(H3,13,14,15).
What are the key properties of 2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine?
2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine has a molecular weight of 213.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine is sourced from PubChem (CID 62378563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).