1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine

C13H27N3O — CID 111868128

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCCC(C)C)NCC1CC1
InChIInChI=1S/C13H27N3O/c1-11(2)6-8-17-9-7-15-13(14-3)16-10-12-4-5-12/h11-12H,4-10H2,1-3H3,(H2,14,15,16)
InChIKeyMYJTYIDHJDFSST-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.62
Rot. Bonds8

About 1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine

1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine (PubChem CID 111868128) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
PubChem CID111868128
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCCC(C)C)NCC1CC1
InChIInChI=1S/C13H27N3O/c1-11(2)6-8-17-9-7-15-13(14-3)16-10-12-4-5-12/h11-12H,4-10H2,1-3H3,(H2,14,15,16)
InChIKeyMYJTYIDHJDFSST-UHFFFAOYSA-N
XLogP1.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.62
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'}

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Related Compounds

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111970761
1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111151709
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971648
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971471
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648225
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111971083
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387829
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111494846
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111768537
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 111970986
2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977931

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine (CID 111868128) is 1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine is C/N=C(\NCCOCCC(C)C)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The InChIKey is MYJTYIDHJDFSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-11(2)6-8-17-9-7-15-13(14-3)16-10-12-4-5-12/h11-12H,4-10H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine has a molecular weight of 241.38 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine is sourced from PubChem (CID 111868128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).