2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine

C14H27N3O — CID 111428540

IUPAC2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine
SMILESCC(C)(C)C1OCCCC1C/N=C(\N)NC1CC1
InChIInChI=1S/C14H27N3O/c1-14(2,3)12-10(5-4-8-18-12)9-16-13(15)17-11-6-7-11/h10-12H,4-9H2,1-3H3,(H3,15,16,17)
InChIKeyFHVNNBNYXHGORH-UHFFFAOYSA-N
MW253.39 g/mol
LogP1.89
Rot. Bonds3

About 2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine

2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine (PubChem CID 111428540) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine.

Molecular Properties

Compound Name2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine
PubChem CID111428540
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine
SMILESCC(C)(C)C1OCCCC1C/N=C(\N)NC1CC1
InChIInChI=1S/C14H27N3O/c1-14(2,3)12-10(5-4-8-18-12)9-16-13(15)17-11-6-7-11/h10-12H,4-9H2,1-3H3,(H3,15,16,17)
InChIKeyFHVNNBNYXHGORH-UHFFFAOYSA-N
XLogP1.89
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.89
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

2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine
CID 111622990
2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide
CID 111816155
2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111816129
1-cyclopropyl-2-[(2-methylcyclopropyl)methyl]guanidine
CID 115600994
1-cyclopentyl-2-[(2-propan-2-yloxolan-3-yl)methyl]guanidine
CID 119146529
1-cyclopropyl-2-[(2-hydroxycyclohexyl)methyl]guanidine
CID 64911289
1-cyclopentyl-2-[(2-propan-2-yloxolan-3-yl)methyl]guanidine;hydroiodide
CID 119146528
(2-tert-butyloxan-3-yl)methanol
CID 79373679
N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111816125
tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111816141
1-cyclohexyl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 110912554
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111623655

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine?
The IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine (CID 111428540) is 2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine.
What is the SMILES notation for 2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine?
The canonical SMILES for 2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine is CC(C)(C)C1OCCCC1C/N=C(\N)NC1CC1.
What is the InChIKey of 2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine?
The InChIKey is FHVNNBNYXHGORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-14(2,3)12-10(5-4-8-18-12)9-16-13(15)17-11-6-7-11/h10-12H,4-9H2,1-3H3,(H3,15,16,17).
What are the key properties of 2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine?
2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine has a molecular weight of 253.39 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine is sourced from PubChem (CID 111428540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).