2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine

C15H16BrN5O — CID 168604484

IUPAC2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(Br)cc1C(O)c1ccccc1
InChIInChI=1S/C15H16BrN5O/c16-10-6-7-12(20-15(19)21-14(17)18)11(8-10)13(22)9-4-2-1-3-5-9/h1-8,13,22H,(H6,17,18,19,20,21)
InChIKeyPWYNDDXJDGLKCZ-UHFFFAOYSA-N
MW362.23 g/mol
LogP1.75
Rot. Bonds3

About 2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine

2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168604484) has the molecular formula C15H16BrN5O and a molecular weight of 362.23 g/mol. Its IUPAC name is 2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168604484
Molecular FormulaC15H16BrN5O
Molecular Weight362.23 g/mol
Exact Mass361.05
IUPAC Name2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(Br)cc1C(O)c1ccccc1
InChIInChI=1S/C15H16BrN5O/c16-10-6-7-12(20-15(19)21-14(17)18)11(8-10)13(22)9-4-2-1-3-5-9/h1-8,13,22H,(H6,17,18,19,20,21)
InChIKeyPWYNDDXJDGLKCZ-UHFFFAOYSA-N
XLogP1.75
TPSA123.01 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-bromo-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605723
(S)-(4-bromophenyl)-phenylmethanol
CID 778571
2-(4-bromophenyl)-1-(diaminomethylidene)guanidine
CID 29665
3-amino-1-(2,5-dibromophenyl)-2-phenylpropan-1-ol
CID 114376036
(R)-[2-[(S)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542463
2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
CID 168544069
1-(diaminomethylidene)-2-(2-methylphenyl)guanidine
CID 7155
1-(diaminomethylidene)-2-[(1S)-1-phenylethyl]guanidine
CID 54410144
1-(diaminomethylidene)-2-(2-iodophenyl)guanidine;hydrochloride
CID 146317046
2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine
CID 23637934
(2-amino-5-bromophenyl)-naphthalen-2-ylmethanol
CID 82703708
(S)-(4-bromophenyl)-phenylmethanol;carbon monoxide;chromium
CID 10873031

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine (CID 168604484) is 2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1ccc(Br)cc1C(O)c1ccccc1.
What is the InChIKey of 2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is PWYNDDXJDGLKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O/c16-10-6-7-12(20-15(19)21-14(17)18)11(8-10)13(22)9-4-2-1-3-5-9/h1-8,13,22H,(H6,17,18,19,20,21).
What are the key properties of 2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine?
2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 362.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[hydroxy(phenyl)methyl]phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168604484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).