2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine

C13H19ClN4O — CID 168592723

IUPAC2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine
SMILESCC(C)CCOc1ccc(Cl)cc1C=NN=C(N)N
InChIInChI=1S/C13H19ClN4O/c1-9(2)5-6-19-12-4-3-11(14)7-10(12)8-17-18-13(15)16/h3-4,7-9H,5-6H2,1-2H3,(H4,15,16,18)
InChIKeyPVSWQSFKVYRXIY-UHFFFAOYSA-N
MW282.78 g/mol
LogP2.37
Rot. Bonds6

About 2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine

2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine (PubChem CID 168592723) has the molecular formula C13H19ClN4O and a molecular weight of 282.78 g/mol. Its IUPAC name is 2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine
PubChem CID168592723
Molecular FormulaC13H19ClN4O
Molecular Weight282.78 g/mol
Exact Mass282.12
IUPAC Name2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine
SMILESCC(C)CCOc1ccc(Cl)cc1C=NN=C(N)N
InChIInChI=1S/C13H19ClN4O/c1-9(2)5-6-19-12-4-3-11(14)7-10(12)8-17-18-13(15)16/h3-4,7-9H,5-6H2,1-2H3,(H4,15,16,18)
InChIKeyPVSWQSFKVYRXIY-UHFFFAOYSA-N
XLogP2.37
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]guanidine
CID 168592781
2-[[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 168590729
2-[(E)-[4-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 16728636
1-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629803
4-chloro-N'-hydroxy-2-(3-methylbutoxy)benzenecarboximidamide
CID 76984720
2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine
CID 168590980
2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene
CID 43141990
2-[[2-butoxy-5-(4-methylphenyl)phenyl]methylideneamino]guanidine
CID 168592233
2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine
CID 168592171
[[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 168531973
3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76905044
ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
CID 168590773

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine (CID 168592723) is 2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine is CC(C)CCOc1ccc(Cl)cc1C=NN=C(N)N.
What is the InChIKey of 2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine?
The InChIKey is PVSWQSFKVYRXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-9(2)5-6-19-12-4-3-11(14)7-10(12)8-17-18-13(15)16/h3-4,7-9H,5-6H2,1-2H3,(H4,15,16,18).
What are the key properties of 2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine?
2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine has a molecular weight of 282.78 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 168592723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).