2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine

C10H14BrN5 — CID 118466297

IUPAC2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine
SMILESCc1cc(C/N=C(\N)N=C(N)N)ccc1Br
InChIInChI=1S/C10H14BrN5/c1-6-4-7(2-3-8(6)11)5-15-10(14)16-9(12)13/h2-4H,5H2,1H3,(H6,12,13,14,15,16)
InChIKeyLPMGPUCZLUWQJU-UHFFFAOYSA-N
MW284.16 g/mol
LogP0.85
Rot. Bonds2

About 2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine

2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine (PubChem CID 118466297) has the molecular formula C10H14BrN5 and a molecular weight of 284.16 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine
PubChem CID118466297
Molecular FormulaC10H14BrN5
Molecular Weight284.16 g/mol
Exact Mass283.04
IUPAC Name2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine
SMILESCc1cc(C/N=C(\N)N=C(N)N)ccc1Br
InChIInChI=1S/C10H14BrN5/c1-6-4-7(2-3-8(6)11)5-15-10(14)16-9(12)13/h2-4H,5H2,1H3,(H6,12,13,14,15,16)
InChIKeyLPMGPUCZLUWQJU-UHFFFAOYSA-N
XLogP0.85
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 50.85
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
2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 2730272
1-(diaminomethylidene)-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)guanidine;hydrochloride
CID 162334537
1-(diaminomethylidene)-2-[(2,4-dimethylphenyl)methyl]guanidine
CID 118455489
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 83035929
2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 11957305
2-[(2-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 162310547
1-(diaminomethylidene)-2-[(5-methylfuran-2-yl)methyl]guanidine
CID 21213
4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid
CID 66895076
1-amino-4-(4-bromo-3-methylphenyl)butan-2-ol
CID 83936347
1-bromo-4-(2-bromoethyl)-2-methylbenzene
CID 66480318

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine (CID 118466297) is 2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine is Cc1cc(C/N=C(\N)N=C(N)N)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine?
The InChIKey is LPMGPUCZLUWQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5/c1-6-4-7(2-3-8(6)11)5-15-10(14)16-9(12)13/h2-4H,5H2,1H3,(H6,12,13,14,15,16).
What are the key properties of 2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine?
2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine has a molecular weight of 284.16 g/mol, XLogP of 0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 118466297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).