2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine

C15H22ClN3O — CID 110031027

IUPAC2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine
SMILESCCC(C/N=C(\N)N(C)C1CC1)Oc1ccccc1Cl
InChIInChI=1S/C15H22ClN3O/c1-3-12(20-14-7-5-4-6-13(14)16)10-18-15(17)19(2)11-8-9-11/h4-7,11-12H,3,8-10H2,1-2H3,(H2,17,18)
InChIKeyMRVACRCXLNGGQC-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.91
Rot. Bonds6

About 2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine

2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine (PubChem CID 110031027) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine
PubChem CID110031027
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine
SMILESCCC(C/N=C(\N)N(C)C1CC1)Oc1ccccc1Cl
InChIInChI=1S/C15H22ClN3O/c1-3-12(20-14-7-5-4-6-13(14)16)10-18-15(17)19(2)11-8-9-11/h4-7,11-12H,3,8-10H2,1-2H3,(H2,17,18)
InChIKeyMRVACRCXLNGGQC-UHFFFAOYSA-N
XLogP2.91
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.91
H-Bond Donors ≤ 51
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

1-cyclopropyl-2-[2-(2-fluorophenoxy)butyl]-1-methylguanidine;hydroiodide
CID 110031022
2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine
CID 111752836
(2S)-2-(2-chlorophenoxy)butan-1-amine
CID 94266424
2-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine
CID 110031832
1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide
CID 110030978
1-cyclopropyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
CID 110030946
N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 110029755
3-(2-chlorophenoxy)pentanoic acid
CID 114990652
2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395907
1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine
CID 110031035
1-cyclopropyl-2-[4-(dimethylamino)-2-ethoxybutyl]-1-methylguanidine;hydroiodide
CID 110031536
2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111969163

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine?
The IUPAC name of 2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine (CID 110031027) is 2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine?
The canonical SMILES for 2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine is CCC(C/N=C(\N)N(C)C1CC1)Oc1ccccc1Cl.
What is the InChIKey of 2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine?
The InChIKey is MRVACRCXLNGGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-3-12(20-14-7-5-4-6-13(14)16)10-18-15(17)19(2)11-8-9-11/h4-7,11-12H,3,8-10H2,1-2H3,(H2,17,18).
What are the key properties of 2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine?
2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine has a molecular weight of 295.81 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine is sourced from PubChem (CID 110031027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).