2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine

C12H14BrN5O — CID 168592171

IUPAC2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine
SMILESN#CCCCOc1ccc(Br)cc1C=NN=C(N)N
InChIInChI=1S/C12H14BrN5O/c13-10-3-4-11(19-6-2-1-5-14)9(7-10)8-17-18-12(15)16/h3-4,7-8H,1-2,6H2,(H4,15,16,18)
InChIKeyMAHVMZWQLPWHAI-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.74
Rot. Bonds6

About 2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine

2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine (PubChem CID 168592171) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine
PubChem CID168592171
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC Name2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine
SMILESN#CCCCOc1ccc(Br)cc1C=NN=C(N)N
InChIInChI=1S/C12H14BrN5O/c13-10-3-4-11(19-6-2-1-5-14)9(7-10)8-17-18-12(15)16/h3-4,7-8H,1-2,6H2,(H4,15,16,18)
InChIKeyMAHVMZWQLPWHAI-UHFFFAOYSA-N
XLogP1.74
TPSA109.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine
CID 168590980
2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 16728613
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]guanidine
CID 76872439
2-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]guanidine
CID 16728610
[[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea
CID 168535628
2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine
CID 168590749
ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
CID 168590773
2-[[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]guanidine
CID 168592781
4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 109374510
6-(5-bromo-2-methoxyphenoxy)hexanenitrile
CID 91655464
2-[[2-butoxy-5-(4-methylphenyl)phenyl]methylideneamino]guanidine
CID 168592233

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine (CID 168592171) is 2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine is N#CCCCOc1ccc(Br)cc1C=NN=C(N)N.
What is the InChIKey of 2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine?
The InChIKey is MAHVMZWQLPWHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O/c13-10-3-4-11(19-6-2-1-5-14)9(7-10)8-17-18-12(15)16/h3-4,7-8H,1-2,6H2,(H4,15,16,18).
What are the key properties of 2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine?
2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine has a molecular weight of 324.18 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 168592171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).