2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine

C9H12BrN5 — CID 23637934

IUPAC2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/Cc1cccc(Br)c1
InChIInChI=1S/C9H12BrN5/c10-7-3-1-2-6(4-7)5-14-9(13)15-8(11)12/h1-4H,5H2,(H6,11,12,13,14,15)
InChIKeyXRUWNTAKPLUSEG-UHFFFAOYSA-N
MW270.13 g/mol
LogP0.54
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine

2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine (PubChem CID 23637934) has the molecular formula C9H12BrN5 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine
PubChem CID23637934
Molecular FormulaC9H12BrN5
Molecular Weight270.13 g/mol
Exact Mass269.03
IUPAC Name2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/Cc1cccc(Br)c1
InChIInChI=1S/C9H12BrN5/c10-7-3-1-2-6(4-7)5-14-9(13)15-8(11)12/h1-4H,5H2,(H6,11,12,13,14,15)
InChIKeyXRUWNTAKPLUSEG-UHFFFAOYSA-N
XLogP0.54
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 11971697
N'-[(3-bromophenyl)methyl]propanimidamide
CID 63177432
2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine
CID 118466297
2-[(3-bromophenyl)methyl]-1,1-diethylguanidine
CID 111044516
N'-[(3-bromophenyl)methyl]-N-cyanoethanimidamide
CID 119088895
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
CID 62367888
1-(diaminomethylidene)-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)guanidine;hydrochloride
CID 162334537
1-amino-2-[2-(3-bromophenyl)ethyl]guanidine
CID 130663054
2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965962
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
2-(3-bromophenyl)acetamide
CID 11736027
2-[(3-fluorophenyl)methyl]guanidine
CID 14963573

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine (CID 23637934) is 2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine?
The InChIKey is XRUWNTAKPLUSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN5/c10-7-3-1-2-6(4-7)5-14-9(13)15-8(11)12/h1-4H,5H2,(H6,11,12,13,14,15).
What are the key properties of 2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine?
2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine has a molecular weight of 270.13 g/mol, XLogP of 0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 23637934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).