1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide

C15H26IN3O — CID 111547220

IUPAC1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1ccccc1)NC(C)(C)C.I
InChIInChI=1S/C15H25N3O.HI/c1-12(19-13-9-7-6-8-10-13)11-17-14(16-5)18-15(2,3)4;/h6-10,12H,11H2,1-5H3,(H2,16,17,18);1H
InChIKeyUMNUZQQEVSRYPO-UHFFFAOYSA-N
MW391.30 g/mol
LogP3.04
Rot. Bonds4

About 1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide

1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111547220) has the molecular formula C15H26IN3O and a molecular weight of 391.30 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
PubChem CID111547220
Molecular FormulaC15H26IN3O
Molecular Weight391.30 g/mol
Exact Mass391.11
IUPAC Name1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1ccccc1)NC(C)(C)C.I
InChIInChI=1S/C15H25N3O.HI/c1-12(19-13-9-7-6-8-10-13)11-17-14(16-5)18-15(2,3)4;/h6-10,12H,11H2,1-5H3,(H2,16,17,18);1H
InChIKeyUMNUZQQEVSRYPO-UHFFFAOYSA-N
XLogP3.04
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.04
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111788740
1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111493678
1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111493859
1-cyclopropyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111179317
2-methyl-1-(2-phenoxypropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111787920
1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 110966825
2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine
CID 111787907
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxypropyl)guanidine
CID 111788165
1-(furan-2-ylmethyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 111179316
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788526
1-[2-(4-methoxyphenoxy)propyl]-2,3-dimethylguanidine;hydroiodide
CID 111465658
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide (CID 111547220) is 1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide is C/N=C(/NCC(C)Oc1ccccc1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is UMNUZQQEVSRYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.HI/c1-12(19-13-9-7-6-8-10-13)11-17-14(16-5)18-15(2,3)4;/h6-10,12H,11H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide?
1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 391.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111547220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).