2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine

C13H19BrN4O — CID 168590980

IUPAC2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine
SMILESCCCCCOc1ccc(Br)cc1C=NN=C(N)N
InChIInChI=1S/C13H19BrN4O/c1-2-3-4-7-19-12-6-5-11(14)8-10(12)9-17-18-13(15)16/h5-6,8-9H,2-4,7H2,1H3,(H4,15,16,18)
InChIKeyPWSKUHQECCJPGV-UHFFFAOYSA-N
MW327.23 g/mol
LogP2.63
Rot. Bonds7

About 2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine

2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine (PubChem CID 168590980) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine
PubChem CID168590980
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine
SMILESCCCCCOc1ccc(Br)cc1C=NN=C(N)N
InChIInChI=1S/C13H19BrN4O/c1-2-3-4-7-19-12-6-5-11(14)8-10(12)9-17-18-13(15)16/h5-6,8-9H,2-4,7H2,1H3,(H4,15,16,18)
InChIKeyPWSKUHQECCJPGV-UHFFFAOYSA-N
XLogP2.63
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine
CID 168592171
ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
CID 168590773
2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine
CID 110533498
2-[[2-butoxy-5-(4-methylphenyl)phenyl]methylideneamino]guanidine
CID 168592233
2-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]guanidine
CID 16728610
[(5-bromo-2-hexoxyphenyl)methylideneamino]urea
CID 168531991
2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine
CID 168590749
2-[(3-methoxy-4-pentoxyphenyl)methylideneamino]guanidine
CID 168590620
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]guanidine
CID 76872439
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 16728613
2-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 112538748

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine (CID 168590980) is 2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine is CCCCCOc1ccc(Br)cc1C=NN=C(N)N.
What is the InChIKey of 2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine?
The InChIKey is PWSKUHQECCJPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-2-3-4-7-19-12-6-5-11(14)8-10(12)9-17-18-13(15)16/h5-6,8-9H,2-4,7H2,1H3,(H4,15,16,18).
What are the key properties of 2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine?
2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine has a molecular weight of 327.23 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 168590980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).