1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide

C13H28IN3O — CID 110966907

IUPAC1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCOCC1CC1)NC(C)(C)C.I
InChIInChI=1S/C13H27N3O.HI/c1-13(2,3)16-12(14-4)15-8-5-9-17-10-11-6-7-11;/h11H,5-10H2,1-4H3,(H2,14,15,16);1H
InChIKeyRVJVLMUKXBMJCY-UHFFFAOYSA-N
MW369.29 g/mol
LogP2.38
Rot. Bonds6

About 1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide

1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 110966907) has the molecular formula C13H28IN3O and a molecular weight of 369.29 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID110966907
Molecular FormulaC13H28IN3O
Molecular Weight369.29 g/mol
Exact Mass369.13
IUPAC Name1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCOCC1CC1)NC(C)(C)C.I
InChIInChI=1S/C13H27N3O.HI/c1-13(2,3)16-12(14-4)15-8-5-9-17-10-11-6-7-11;/h11H,5-10H2,1-4H3,(H2,14,15,16);1H
InChIKeyRVJVLMUKXBMJCY-UHFFFAOYSA-N
XLogP2.38
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 52.38
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[3-(cyclopropylmethoxy)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111608226
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111151016
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111392950
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002553
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111786797
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111391574
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111392715
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111768537
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 110966907) is 1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCOCC1CC1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is RVJVLMUKXBMJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O.HI/c1-13(2,3)16-12(14-4)15-8-5-9-17-10-11-6-7-11;/h11H,5-10H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 369.29 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110966907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).