2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride

C9H13BrClN5 — CID 11971697

IUPAC2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/Cc1ccc(Br)cc1
InChIInChI=1S/C9H12BrN5.ClH/c10-7-3-1-6(2-4-7)5-14-9(13)15-8(11)12;/h1-4H,5H2,(H6,11,12,13,14,15);1H
InChIKeySQFWKMHUHWLSCF-UHFFFAOYSA-N
MW306.60 g/mol
LogP0.96
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride

2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride (PubChem CID 11971697) has the molecular formula C9H13BrClN5 and a molecular weight of 306.60 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
PubChem CID11971697
Molecular FormulaC9H13BrClN5
Molecular Weight306.60 g/mol
Exact Mass305.00
IUPAC Name2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/Cc1ccc(Br)cc1
InChIInChI=1S/C9H12BrN5.ClH/c10-7-3-1-6(2-4-7)5-14-9(13)15-8(11)12;/h1-4H,5H2,(H6,11,12,13,14,15);1H
InChIKeySQFWKMHUHWLSCF-UHFFFAOYSA-N
XLogP0.96
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.60
LogP ≤ 50.96
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-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine
CID 23637934
N'-[N'-[(4-bromophenyl)methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 71513636
2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine
CID 118466297
2-[(4-bromophenyl)methyl]-1-hydroxyguanidine
CID 62481269
1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 83035929
1-(diaminomethylidene)-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)guanidine;hydrochloride
CID 162334537
2-[(2-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 162310547
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
2-(4-bromophenyl)-1-(diaminomethylidene)guanidine
CID 29665
(1E)-1-[amino-(4-bromoanilino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine
CID 15233170
2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 11957305
N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide
CID 119088896

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride (CID 11971697) is 2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride is Cl.NC(N)=N/C(N)=N/Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The InChIKey is SQFWKMHUHWLSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN5.ClH/c10-7-3-1-6(2-4-7)5-14-9(13)15-8(11)12;/h1-4H,5H2,(H6,11,12,13,14,15);1H.
What are the key properties of 2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride?
2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride has a molecular weight of 306.60 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride is sourced from PubChem (CID 11971697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).